From eced8db8d78ba1d7570cd48d36bc3e60e0e310c0 Mon Sep 17 00:00:00 2001 From: Miha Purg Date: Mon, 22 May 2017 00:52:21 +0200 Subject: [PATCH] Added a bunch of tests... --- packages/Qpyl/common.py | 2 +- packages/Qpyl/core/qdyninp.py | 3 +- packages/Qpyl/core/qpotential.py | 2 +- packages/Qpyl/qanalysis.py | 4 + qscripts-cli/q_analysedyns.py | 8 +- tests/Qpyl/common_test.py | 38 + tests/Qpyl/core/qcalc_test.py | 23 +- tests/Qpyl/core/qdyninp_test.py | 61 + tests/Qpyl/core/qfep_test.py | 45 +- tests/Qpyl/core/qlibrary_test.py | 14 +- tests/Qpyl/core/qparameter_test.py | 37 +- tests/Qpyl/core/qpotential_test.py | 57 + tests/Qpyl/core/qstructure_test.py | 121 + tests/Qpyl/core/qtopology_test.py | 11 +- tests/Qpyl/data/all_amino_acids.pdb | 12 +- tests/Qpyl/data/all_amino_acids_bad.mol2 | 958 ++ tests/Qpyl/data/all_amino_acids_bad.pdb | 460 + tests/Qpyl/data/all_amino_acids_bad2.mol2 | 958 ++ tests/Qpyl/data/all_amino_acids_bad2.pdb | 457 + tests/Qpyl/data/pts_egap.agr | 113 + tests/Qpyl/data/qaf.PlotData.json | 10334 ++++++++++++++++ tests/Qpyl/data/qanalyse/1/qfep.out | 525 + tests/Qpyl/data/qanalyse/2/qfep.out | 3633 ++++++ tests/Qpyl/data/qanalyse/q_analysefeps.log | 66 + tests/Qpyl/data/qanalyse/qaf.PlotData.json | 10334 ++++++++++++++++ tests/Qpyl/data/qdyn.inp.1 | 54 + tests/Qpyl/data/qgeninp/genfep.1/genfeps.proc | 54 + tests/Qpyl/data/qgeninp/genfep.1/probr_cl.fep | 133 + tests/Qpyl/data/qgeninp/genfep.1/probr_cl.top | 167 + .../data/qgeninp/genfep.1/probr_cl_start.pdb | 13 + .../Qpyl/data/qgeninp/genfep.1/relax_003.inp | 36 + tests/Qpyl/data/qgeninp/genfep.1/relax_003.re | Bin 0 -> 612 bytes .../Qpyl/data/qgeninp/genfep.1/run_feps_q.sh | 19 + .../genfep.1/test_000_ref/cont_relax_003.re | Bin 0 -> 606 bytes .../test_000_ref/cont_relax_003.re.rest | Bin 0 -> 606 bytes .../genfep.1/test_000_ref/equil_000_0.500.inp | 39 + .../genfep.1/test_000_ref/equil_001_0.500.inp | 37 + .../genfep.1/test_000_ref/fep_000_0.500.inp | 39 + .../genfep.1/test_000_ref/fep_001_0.480.inp | 39 + .../genfep.1/test_000_ref/fep_002_0.460.inp | 39 + .../genfep.1/test_000_ref/fep_003_0.440.inp | 39 + .../genfep.1/test_000_ref/fep_004_0.420.inp | 39 + .../genfep.1/test_000_ref/fep_005_0.400.inp | 39 + .../genfep.1/test_000_ref/fep_006_0.380.inp | 39 + .../genfep.1/test_000_ref/fep_007_0.360.inp | 39 + .../genfep.1/test_000_ref/fep_008_0.340.inp | 39 + .../genfep.1/test_000_ref/fep_009_0.320.inp | 39 + .../genfep.1/test_000_ref/fep_010_0.300.inp | 39 + .../genfep.1/test_000_ref/fep_011_0.280.inp | 39 + .../genfep.1/test_000_ref/fep_012_0.260.inp | 39 + .../genfep.1/test_000_ref/fep_013_0.240.inp | 39 + .../genfep.1/test_000_ref/fep_014_0.220.inp | 39 + .../genfep.1/test_000_ref/fep_015_0.200.inp | 39 + .../genfep.1/test_000_ref/fep_016_0.180.inp | 39 + .../genfep.1/test_000_ref/fep_017_0.160.inp | 39 + .../genfep.1/test_000_ref/fep_018_0.140.inp | 39 + .../genfep.1/test_000_ref/fep_019_0.120.inp | 39 + .../genfep.1/test_000_ref/fep_020_0.100.inp | 39 + .../genfep.1/test_000_ref/fep_021_0.080.inp | 39 + .../genfep.1/test_000_ref/fep_022_0.060.inp | 39 + .../genfep.1/test_000_ref/fep_023_0.040.inp | 39 + .../genfep.1/test_000_ref/fep_024_0.020.inp | 39 + .../genfep.1/test_000_ref/fep_025_0.000.inp | 39 + .../genfep.1/test_000_ref/fep_026_0.520.inp | 39 + .../genfep.1/test_000_ref/fep_027_0.540.inp | 39 + .../genfep.1/test_000_ref/fep_028_0.560.inp | 39 + .../genfep.1/test_000_ref/fep_029_0.580.inp | 39 + .../genfep.1/test_000_ref/fep_030_0.600.inp | 39 + .../genfep.1/test_000_ref/fep_031_0.620.inp | 39 + .../genfep.1/test_000_ref/fep_032_0.640.inp | 39 + .../genfep.1/test_000_ref/fep_033_0.660.inp | 39 + .../genfep.1/test_000_ref/fep_034_0.680.inp | 39 + .../genfep.1/test_000_ref/fep_035_0.700.inp | 39 + .../genfep.1/test_000_ref/fep_036_0.720.inp | 39 + .../genfep.1/test_000_ref/fep_037_0.740.inp | 39 + .../genfep.1/test_000_ref/fep_038_0.760.inp | 39 + .../genfep.1/test_000_ref/fep_039_0.780.inp | 39 + .../genfep.1/test_000_ref/fep_040_0.800.inp | 39 + .../genfep.1/test_000_ref/fep_041_0.820.inp | 39 + .../genfep.1/test_000_ref/fep_042_0.840.inp | 39 + .../genfep.1/test_000_ref/fep_043_0.860.inp | 39 + .../genfep.1/test_000_ref/fep_044_0.880.inp | 39 + .../genfep.1/test_000_ref/fep_045_0.900.inp | 39 + .../genfep.1/test_000_ref/fep_046_0.920.inp | 39 + .../genfep.1/test_000_ref/fep_047_0.940.inp | 39 + .../genfep.1/test_000_ref/fep_048_0.960.inp | 39 + .../genfep.1/test_000_ref/fep_049_0.980.inp | 39 + .../genfep.1/test_000_ref/fep_050_1.000.inp | 39 + .../genfep.1/test_000_ref/probr_cl.fep | 133 + .../genfep.1/test_000_ref/probr_cl.top | 167 + .../genfep.1/test_000_ref/random_name.list | 51 + .../genfep.1/test_000_ref/run_feps_q.sh | 19 + .../data/qgeninp/genrelax.1/genrelax.proc | 51 + .../Qpyl/data/qgeninp/genrelax.1/probr_cl.fep | 133 + .../Qpyl/data/qgeninp/genrelax.1/probr_cl.top | 167 + .../qgeninp/genrelax.1/probr_cl_start.pdb | 13 + .../data/qgeninp/genrelax.1/run_relax_q.sh | 19 + .../genrelax.1/test_relax_ref/probr_cl.fep | 133 + .../genrelax.1/test_relax_ref/probr_cl.top | 167 + .../genrelax.1/test_relax_ref/relax_001.inp | 37 + .../genrelax.1/test_relax_ref/relax_002.inp | 36 + .../genrelax.1/test_relax_ref/relax_003.inp | 36 + .../genrelax.1/test_relax_ref/run_relax_q.sh | 19 + tests/Qpyl/data/qmakefep/3h2.lib | 31 + tests/Qpyl/data/qmakefep/3hp.fep.tmplt.gen | 176 + tests/Qpyl/data/qmakefep/3hp.lib | 31 + tests/Qpyl/data/qmakefep/3hp.prm | 63 + tests/Qpyl/data/qmakefep/3hp.qmap | 14 + tests/Qpyl/data/qmakefep/3hp_start.pdb | 9 + tests/Qpyl/plotdata_test.py | 42 + tests/Qpyl/qanalyse_test.py | 51 + tests/Qpyl/qgeninp_test.py | 78 + tests/Qpyl/qmakefep_test.py | 22 + 113 files changed, 32447 insertions(+), 68 deletions(-) create mode 100644 tests/Qpyl/common_test.py create mode 100644 tests/Qpyl/core/qdyninp_test.py create mode 100644 tests/Qpyl/core/qpotential_test.py create mode 100644 tests/Qpyl/core/qstructure_test.py create mode 100644 tests/Qpyl/data/all_amino_acids_bad.mol2 create mode 100644 tests/Qpyl/data/all_amino_acids_bad.pdb create mode 100644 tests/Qpyl/data/all_amino_acids_bad2.mol2 create mode 100644 tests/Qpyl/data/all_amino_acids_bad2.pdb create mode 100644 tests/Qpyl/data/pts_egap.agr create mode 100644 tests/Qpyl/data/qaf.PlotData.json create mode 100644 tests/Qpyl/data/qanalyse/1/qfep.out create mode 100644 tests/Qpyl/data/qanalyse/2/qfep.out create mode 100644 tests/Qpyl/data/qanalyse/q_analysefeps.log create mode 100644 tests/Qpyl/data/qanalyse/qaf.PlotData.json create mode 100644 tests/Qpyl/data/qdyn.inp.1 create mode 100644 tests/Qpyl/data/qgeninp/genfep.1/genfeps.proc create mode 100644 tests/Qpyl/data/qgeninp/genfep.1/probr_cl.fep create mode 100644 tests/Qpyl/data/qgeninp/genfep.1/probr_cl.top create mode 100644 tests/Qpyl/data/qgeninp/genfep.1/probr_cl_start.pdb create mode 100644 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100644 tests/Qpyl/data/qmakefep/3h2.lib create mode 100644 tests/Qpyl/data/qmakefep/3hp.fep.tmplt.gen create mode 100644 tests/Qpyl/data/qmakefep/3hp.lib create mode 100644 tests/Qpyl/data/qmakefep/3hp.prm create mode 100644 tests/Qpyl/data/qmakefep/3hp.qmap create mode 100644 tests/Qpyl/data/qmakefep/3hp_start.pdb create mode 100644 tests/Qpyl/plotdata_test.py create mode 100644 tests/Qpyl/qanalyse_test.py create mode 100644 tests/Qpyl/qgeninp_test.py create mode 100644 tests/Qpyl/qmakefep_test.py diff --git a/packages/Qpyl/common.py b/packages/Qpyl/common.py index c168639..bba85b0 100644 --- a/packages/Qpyl/common.py +++ b/packages/Qpyl/common.py @@ -83,7 +83,7 @@ def backup_file(filename): while os.path.lexists(os.path.join(di, backup_filename)): backup_filename = "#%s.%d#" % (fn, i) i += 1 - if i > 100: + if i > 10: logger.warning("You have more than 100 backed up files... " "Cleaning time...") shutil.copy2(filename, os.path.join(di, backup_filename)) diff --git a/packages/Qpyl/core/qdyninp.py b/packages/Qpyl/core/qdyninp.py index d8631c5..a78b341 100644 --- a/packages/Qpyl/core/qdyninp.py +++ b/packages/Qpyl/core/qdyninp.py @@ -110,7 +110,8 @@ def logical(x): ("atom_restraints", list), ("sequence_restraints", list), ("distance_restraints", list), - ("angle_restraints", list) + ("angle_restraints", list), + ("wall_restraints", list) ]) class QDynInputError(Exception): diff --git a/packages/Qpyl/core/qpotential.py b/packages/Qpyl/core/qpotential.py index 87cdad6..6ea112a 100644 --- a/packages/Qpyl/core/qpotential.py +++ b/packages/Qpyl/core/qpotential.py @@ -193,7 +193,7 @@ def torsion_energy(phi, fc, periodicity, npaths, phi0): """ phi = math.pi/180.0 * phi # degrees to radians phi0 = math.pi/180.0 * phi0 # degrees to radians - return fc/npaths * (1 + math.cos(periodicity*phi - phi0)) + return 1.0 * fc/npaths * (1 + math.cos(periodicity*phi - phi0)) def improper_energy_periodic(phi, fc, periodicity, phi0): """ diff --git a/packages/Qpyl/qanalysis.py b/packages/Qpyl/qanalysis.py index 5641046..770b8c4 100644 --- a/packages/Qpyl/qanalysis.py +++ b/packages/Qpyl/qanalysis.py @@ -483,6 +483,10 @@ def __init__(self, logfiles, timeunit="ps", stepsize=None): print colt, np.mean( [ x for j,x in enumerate(temps[i]) if temps[0][j] >= midpoint ] ) """ + + logger.warning("QAnalyseDyns is under development. " + "Use at your own risk!") + if not logfiles: raise QAnalyseDynError("No logfiles given") self.analysed = [] diff --git a/qscripts-cli/q_analysedyns.py b/qscripts-cli/q_analysedyns.py index 25816b1..f764213 100755 --- a/qscripts-cli/q_analysedyns.py +++ b/qscripts-cli/q_analysedyns.py @@ -34,11 +34,17 @@ import argparse import os from collections import OrderedDict as ODict +import logging from Qpyl.qanalysis import QAnalyseDyns, QAnalyseDynError -from Qpyl.common import backup_file +from Qpyl.common import backup_file, SpecialFormatter from Qpyl import plotdata +logger = logging.getLogger('Qpyl') +logger.setLevel(logging.INFO) +handler = logging.StreamHandler(sys.stdout) +handler.setFormatter(SpecialFormatter()) +logger.addHandler(handler) parser = argparse.ArgumentParser(description=""" Script for extracting temperatures and energies from QDyn outputs. diff --git a/tests/Qpyl/common_test.py b/tests/Qpyl/common_test.py new file mode 100644 index 0000000..bab973a --- /dev/null +++ b/tests/Qpyl/common_test.py @@ -0,0 +1,38 @@ +######################### +# py.test test functions +######################### + + +import pytest +import shutil +import os +from Qpyl.common import np, backup_file + +def is_close(a, b, rel_tol=1e-09, abs_tol=0.0): + return abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) + + +def test_backupfile(tmpdir): + shutil.copy("data/qdyn.inp.1", tmpdir.dirname) + fn = backup_file(os.path.join(tmpdir.dirname, "qdyn.inp.1")) + inpstr = open("data/qdyn.inp.1").read() + inpstr2 = open(os.path.join(tmpdir.dirname, fn)).read() + assert inpstr == inpstr2 + + +class TestStats: + def test_mean(self): + vals = [i**2 for i in range(1, 21)] + assert is_close(np.mean(vals), 143.5) + + def test_median(self): + vals = [i**2 for i in range(1, 21)] + assert is_close(np.median(vals), 110.5) + + def test_std(self): + vals = [i**2 for i in range(1, 21)] + assert is_close(np.std(vals), 127.9023064686) + + def test_sem(self): + vals = [i**2 for i in range(1, 21)] + assert is_close(np.std_error(vals), 28.5998251743) diff --git a/tests/Qpyl/core/qcalc_test.py b/tests/Qpyl/core/qcalc_test.py index 4998582..c7bd791 100644 --- a/tests/Qpyl/core/qcalc_test.py +++ b/tests/Qpyl/core/qcalc_test.py @@ -6,6 +6,9 @@ from Qpyl.core.qcalc import QCalcOutput +def is_close(a, b, rel_tol=1e-09, abs_tol=0.0): + return abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) + class TestQFepOutput: @@ -24,19 +27,19 @@ def test_header(self, qco1): def test_gc1(self, qco1): lj, el = qco1.results["gc"].get_columns(["E_LJ", "E_EL"]) - assert abs(sum(lj) - -10.40) < 1e-7 - assert abs(sum(el) - -212.96) < 1e-7 + assert is_close(sum(lj), -10.40) + assert is_close(sum(el), -212.96) def test_gc2(self, qco1): els = dict(qco1.results["gc"].get_rows(columns=["Residue", "E_EL"])) - assert abs(els[35] - 24.27) < 1e-7 - assert abs(els[227] - -13.65) < 1e-7 - assert abs(els[286] - 22.21) < 1e-7 + assert is_close(els[35], 24.27) + assert is_close(els[227], -13.65) + assert is_close(els[286], 22.21) def test_calcs(self, qco2): - assert abs(sum(qco2.results["1"].get_columns()[1]) - 14.189316) < 1e-7 - assert abs(sum(qco2.results["2"].get_columns()[1]) - 16.44) < 1e-7 - assert abs(sum(qco2.results["3"].get_columns()[1]) - 32.81) < 1e-7 - assert abs(sum(qco2.results["4"].get_columns()[1]) - 179.94) < 1e-7 - assert abs(sum(qco2.results["5"].get_columns()[1]) - 1183.01) < 1e-7 + assert is_close(sum(qco2.results["1"].get_columns()[1]), 14.189316) + assert is_close(sum(qco2.results["2"].get_columns()[1]), 16.44) + assert is_close(sum(qco2.results["3"].get_columns()[1]), 32.81) + assert is_close(sum(qco2.results["4"].get_columns()[1]), 179.94) + assert is_close(sum(qco2.results["5"].get_columns()[1]), 1183.01) diff --git a/tests/Qpyl/core/qdyninp_test.py b/tests/Qpyl/core/qdyninp_test.py new file mode 100644 index 0000000..aa126a5 --- /dev/null +++ b/tests/Qpyl/core/qdyninp_test.py @@ -0,0 +1,61 @@ +######################### +# py.test test functions +######################### + + +import pytest +from Qpyl.core.qdyninp import QDynInput, QDynInputError + +class TestQDynInput: + + def test_parse_input(self): + # parse and write back, see if it's the same + qdis = open("data/qdyn.inp.1").read() + assert QDynInput(qdis).get_string() == qdis + + def test_update_parms(self): + # update the params, see what happens + qdis = open("data/qdyn.inp.1").read() + qdi = QDynInput(qdis, parameters = {"md": {"temperature":100}}) + assert qdi.parameters["md"]["temperature"] == 100 + qdi.update(input_string=qdis) + assert int(qdi.parameters["md"]["temperature"]) == 300 + qdi.update(parameters = {"md": {"temperature":100}}) + assert qdi.parameters["md"]["temperature"] == 100 + + def test_parse_input_fail(self): + # fail on typos + qdis = open("data/qdyn.inp.1").read() + with pytest.raises(QDynInputError): + QDynInput(qdis.replace("temperature", "tmperature")) + + with pytest.raises(QDynInputError): + QDynInput(qdis.replace("[lambdas]\n", "")) + + with pytest.raises(QDynInputError): + QDynInput(qdis.replace("off", "whatisthis?")) + + with pytest.raises(QDynInputError): + QDynInput(qdis.replace("300", "300_")) + + # FEP and lambda must exist at the same time + with pytest.raises(QDynInputError): + qdi = QDynInput(qdis) + del qdi.parameters["lambdas"] + qdi.get_string() + + # random_seed and initial_vel must exist at the same time + with pytest.raises(QDynInputError): + qdi = QDynInput(qdis) + del qdi.parameters["md"]["random_seed"] + qdi.get_string() + + # energy file and interval must be both specified + with pytest.raises(QDynInputError): + qdi = QDynInput(qdis) + del qdi.parameters["intervals"]["energy"] + qdi.get_string() + + + + diff --git a/tests/Qpyl/core/qfep_test.py b/tests/Qpyl/core/qfep_test.py index a81c152..686610c 100644 --- a/tests/Qpyl/core/qfep_test.py +++ b/tests/Qpyl/core/qfep_test.py @@ -6,6 +6,9 @@ from Qpyl.core.qfep import QFepOutput, QFepOutputError +def is_close(a, b, rel_tol=1e-09, abs_tol=0.0): + return abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) + class TestQFepOutput: @@ -46,10 +49,10 @@ def test_part0(self, qfo1): def test_part1(self, qfo1): sum_dg = sum(qfo1.part1.data.get_columns(["dG"])[0]) - assert abs(sum_dg - 1651.77) < 1e-7 + assert is_close(sum_dg, 1651.77) def test_dgfep1(self, qfo1): - assert abs(qfo1.part1.dg - -10.204) < 1e-7 + assert is_close(qfo1.part1.dg, -10.204) def test_lra1(self, qfo1): # LRA of EQbond @@ -60,7 +63,7 @@ def test_lra1(self, qfo1): lras = qfo1.part0.calc_lra(1.0, 0.0) print lras lra_eqbond = lras.get_columns(["LRA"])[0][1] - assert abs(lra_eqbond - -6.7350) < 1e-7 + assert is_close(lra_eqbond, -6.7350) def test_lra2(self, qfo2): lras = qfo2.part0.calc_lra(1.0, 0.0) @@ -71,48 +74,48 @@ def test_lra2(self, qfo2): assert lras == expected def test_dgs1(self, qfo2): - assert abs(qfo2.part3.dga - 23.98) < 1e-7 - assert abs(qfo2.part3.dg0 - -21.98) < 1e-7 + assert is_close(qfo2.part3.dga, 23.98) + assert is_close(qfo2.part3.dg0, -21.98) def test_dgs2(self, qfo2): sub_calc = qfo2.sub_calcs["ex_full_49"] - assert abs(sub_calc.part3.dga - 23.28) < 1e-7 - assert abs(sub_calc.part3.dg0 - -23.45) < 1e-7 + assert is_close(sub_calc.part3.dga, 23.28) + assert is_close(sub_calc.part3.dg0, -23.45) def test_dgs3(self, qfo2): sub_calc = qfo2.sub_calcs["ex_full_200"] - assert abs(sub_calc.part3.dga - 25.82) < 1e-7 - assert abs(sub_calc.part3.dg0 - -15.95) < 1e-7 + assert is_close(sub_calc.part3.dga, 25.82) + assert is_close(sub_calc.part3.dg0, -15.95) def test_dgs4(self, qfo2): sub_calc = qfo2.sub_calcs["ex_full_221"] - assert abs(sub_calc.part3.dga - 9.77) < 1e-7 - assert abs(sub_calc.part3.dg0 - -52.08) < 1e-7 + assert is_close(sub_calc.part3.dga, 9.77) + assert is_close(sub_calc.part3.dg0, -52.08) def test_dgs5(self, qfo2): sub_calc = qfo2.sub_calcs["ex_full_49_200_221"] - assert abs(sub_calc.part3.dga - 10.69) < 1e-7 - assert abs(sub_calc.part3.dg0 - -47.67) < 1e-7 + assert is_close(sub_calc.part3.dga, 10.69) + assert is_close(sub_calc.part3.dg0, -47.67) def test_dgs6(self, qfo2): sub_calc = qfo2.sub_calcs["ex_el_49_200_221"] - assert abs(sub_calc.part3.dga - 10.64) < 1e-7 - assert abs(sub_calc.part3.dg0 - -47.71) < 1e-7 + assert is_close(sub_calc.part3.dga, 10.64) + assert is_close(sub_calc.part3.dg0, -47.71) def test_dgs7(self, qfo2): sub_calc = qfo2.sub_calcs["ex_vdw_49_200_221"] - assert abs(sub_calc.part3.dga - 24.04) < 1e-7 - assert abs(sub_calc.part3.dg0 - -21.94) < 1e-7 + assert is_close(sub_calc.part3.dga, 24.04) + assert is_close(sub_calc.part3.dg0, -21.94) def test_dgs8(self, qfo2): sub_calc = qfo2.sub_calcs["QCP"] - assert abs(sub_calc.part3.dga - 23.31) < 1e-7 - assert abs(sub_calc.part3.dg0 - -22.12) < 1e-7 + assert is_close(sub_calc.part3.dga, 23.31) + assert is_close(sub_calc.part3.dg0, -22.12) def test_dgs9(self, qfo2): sub_calc = qfo2.sub_calcs["QCP_mass"] - assert abs(sub_calc.part3.dga - 23.60) < 1e-7 - assert abs(sub_calc.part3.dg0 - -21.95) < 1e-7 + assert is_close(sub_calc.part3.dga, 23.60) + assert is_close(sub_calc.part3.dg0, -21.95) diff --git a/tests/Qpyl/core/qlibrary_test.py b/tests/Qpyl/core/qlibrary_test.py index 436e6a3..ef1362a 100644 --- a/tests/Qpyl/core/qlibrary_test.py +++ b/tests/Qpyl/core/qlibrary_test.py @@ -3,12 +3,14 @@ ######################### -import re import pytest from Qpyl.core.qlibrary import QLib, QLibError from Qpyl.core.qstructure import QStruct +def is_close(a, b, rel_tol=1e-09, abs_tol=0.0): + return abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) + class TestQ: def test_read_write_lib(self): qlib = QLib("amber") @@ -36,7 +38,7 @@ def test_atom(self): trp_CG = qlib.residue_dict["TRP"].atoms[7] assert trp_CG.name == "CG" assert trp_CG.atom_type == "Cstar" - assert abs(trp_CG.charge - -0.1415) < 1e-7 + assert is_close(trp_CG.charge, -0.1415) assert trp_CG.residue.name == "TRP" def test_residue(self): @@ -48,7 +50,7 @@ def test_residue(self): assert asp.connections == ["head N", "tail C"] hoh = qlib.residue_dict["HOH"] assert int(hoh.info["solvent"]) == 1 - assert abs(float(hoh.info["density"]) - 0.0335) < 1e-7 + assert is_close(float(hoh.info["density"]), 0.0335) def test_rounding(self): @@ -58,7 +60,7 @@ def test_rounding(self): old_charge = prc.atoms[0].charge prc.atoms[0].charge -= 1e-7 prc.rescale(prc.charge_groups[0], 1) - assert abs(prc.atoms[0].charge - old_charge) < 1e-7 + assert is_close(prc.atoms[0].charge, old_charge) def test_rescale(self): qlib = QLib("oplsaa") @@ -66,7 +68,7 @@ def test_rescale(self): prc = qlib.residue_dict["PRC"] prc.atoms[0].charge -= 0.5 prc.rescale(prc.charge_groups[0], 1) - assert abs(prc.atoms[0].charge - -0.7256169) < 1e-7 + assert is_close(prc.atoms[0].charge, -0.72561699999) def test_rescale_badatom_fail(self): qlib = QLib("oplsaa") @@ -208,7 +210,7 @@ def test_read_ffld(self): assert len(qlib.residue_dict["NMA"].atoms) == 6 ash = qlib.residue_dict["ASH"] assert ash.atoms[1].atom_type == "CT1_C1_224" - assert abs(ash.atoms[1].charge - 0.14) < 1e-7 + assert is_close(ash.atoms[1].charge, 0.14) assert "tail C" in ash.connections assert "head N" in ash.connections diff --git a/tests/Qpyl/core/qparameter_test.py b/tests/Qpyl/core/qparameter_test.py index 54c2409..659e0fd 100644 --- a/tests/Qpyl/core/qparameter_test.py +++ b/tests/Qpyl/core/qparameter_test.py @@ -7,6 +7,9 @@ import pytest from Qpyl.core.qparameter import QPrm, QPrmError +def is_close(a, b, rel_tol=1e-09, abs_tol=0.0): + return abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) + class TestQ: # TODO: tests for _PrmAtom/Bond/Angle/Torsion/Improper's functions @@ -179,29 +182,29 @@ def test_types_ffld(self): lj_A_i= ( 4*0.17*((3.25)**12) )**0.5 lj_B_i = ( 4*0.17*((3.25)**6) )**0.5 at = qprm.atom_types["N_N1_238"] - assert abs(at.lj_A - lj_A_i) < 1e-7 - assert abs(at.lj_B - lj_B_i) < 1e-7 + assert is_close(at.lj_A, lj_A_i) + assert is_close(at.lj_B, lj_B_i) bond = qprm.bonds["CT_C1_135 C_C2_235"] - assert abs(bond.fc/2.0 - 317.0) < 1e-7 - assert abs(bond.r0 - 1.522) < 1e-7 + assert is_close(bond.fc/2.0, 317.0) + assert is_close(bond.r0, 1.522) ang = qprm.angles["CT_C1_135 CT1_C1_224 C_C2_235"] - assert abs(ang.fc/2.0 - 63.0) < 1e-7 - assert abs(ang.theta0 - 111.1) < 1e-7 + assert is_close(ang.fc/2.0, 63.0) + assert is_close(ang.theta0, 111.1) ang = qprm.angles["CT_C1_135 CT1_C1_224 C_C2_235"] - assert abs(ang.fc/2.0 - 63.0) < 1e-7 - assert abs(ang.theta0 - 111.1) < 1e-7 + assert is_close(ang.fc/2.0, 63.0) + assert is_close(ang.theta0, 111.1) tors = qprm.torsions["C_C2_235 CT1_C1_224 N_N1_238 C_C2_235"] - assert abs(tors.fcs[0]*2.0 - -2.365) < 1e-7 - assert abs(tors.fcs[1]*2.0 - 0.912) < 1e-7 - assert abs(tors.fcs[2]*2.0 - -0.850) < 1e-7 - assert abs(tors.periodicities[0] - 1.0) < 1e-7 - assert abs(tors.periodicities[1] - 2.0) < 1e-7 - assert abs(tors.periodicities[2] - 3.0) < 1e-7 - assert abs(tors.phases[0] - 0.0) < 1e-7 - assert abs(tors.phases[1] - 180.0) < 1e-7 - assert abs(tors.phases[2] - 0.0) < 1e-7 + assert is_close(tors.fcs[0]*2.0, -2.365) + assert is_close(tors.fcs[1]*2.0, 0.912) + assert is_close(tors.fcs[2]*2.0, -0.850) + assert is_close(tors.periodicities[0], 1.0) + assert is_close(tors.periodicities[1], 2.0) + assert is_close(tors.periodicities[2], 3.0) + assert is_close(tors.phases[0], 0.0) + assert is_close(tors.phases[1], 180.0) + assert is_close(tors.phases[2], 0.0) diff --git a/tests/Qpyl/core/qpotential_test.py b/tests/Qpyl/core/qpotential_test.py new file mode 100644 index 0000000..081088e --- /dev/null +++ b/tests/Qpyl/core/qpotential_test.py @@ -0,0 +1,57 @@ +######################### +# py.test test functions +######################### + + +import pytest + +from Qpyl.core.qpotential import * +from Qpyl.core.qstructure import PosVector as P + +def is_close(a, b, rel_tol=1e-09, abs_tol=0.0): + return abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) + + +class TestPotFunc: + def test_bond_energy(self): + e = bond_energy(3, 1000, 1) + assert is_close(e, 2000) + + def test_angle_energy(self): + e = angle_energy(100, 100, 120) + assert is_close(e, 6.0923484) + + def test_torsion_energy(self): + e = torsion_energy(0, 10, 3, 3, 0) + assert is_close(e, 6.6666666666) + + def test_improper_energy(self): + e = improper_energy_periodic(150, 10.5, 2, 180) + assert is_close(e, 5.25) + +class TestGeomFunc: + def test_distance(self): + a1, a2 = P(0, 0, 0), P(5, 6, 7) + d = bond_distance(a1, a2) + assert is_close(d, 10.488088482) + + def test_angle(self): + a1, a2, a3 = P(1, 0, 0), P(0, 0, 0), P(0, 1, 0) + d = angle_angle(a1, a2, a3) + assert is_close(d, 90) + d = angle_angle(a2, a1, a3) + assert is_close(d, 45) + + def test_dihedral(self): + a1, a2, a3, a4 = P(0, 0, 0), P(1, 0, 0), P(1, 1, 0), P(2, 1, 0) + d = torsion_angle(a1, a2, a3, a4) + assert is_close(d, 180) + + a1, a2, a3, a4 = P(0, 0, 0), P(1, 0, 0), P(1, 1, 0), P(2, 1, 1) + d = torsion_angle(a1, a2, a3, a4) + assert is_close(d, 135) + + + + + diff --git a/tests/Qpyl/core/qstructure_test.py b/tests/Qpyl/core/qstructure_test.py new file mode 100644 index 0000000..6eb0dda --- /dev/null +++ b/tests/Qpyl/core/qstructure_test.py @@ -0,0 +1,121 @@ +######################### +# py.test test functions +######################### + + +import pytest +from Qpyl.core.qstructure import QStruct, QStructError + +def test_notsupported(): + with pytest.raises(QStructError): + QStruct("data/all_amino_acids.pdb", "txt") + + +class TestPDB: + # cannot possibly account for all types of garbage inputs... + + def test_read_pdb(self): + # check the basics (number of atoms&residues, names...) + qstruct = QStruct("data/all_amino_acids.pdb", "pdb") + assert "HH31 CH3 HH32 HH33 C" == \ + " ".join([a.name for a in qstruct.atoms[0:5]]) + assert "ACE ALA ARG" == \ + " ".join([r.name for r in qstruct.residues[0:3]]) + assert len(qstruct.atoms) == 456 + assert len(qstruct.residues) == 30 + assert len(qstruct.molecules) == 1 + + def test_read_pdb_fail(self): + # bad atom indexes will fail parsing + with pytest.raises(QStructError): + QStruct("data/all_amino_acids_bad.pdb", "pdb") + + def test_read_pdb_fail2(self): + # bad residue indexes will fail parsing + with pytest.raises(QStructError): + QStruct("data/all_amino_acids_bad2.pdb", "pdb") + + def test_read_pdb_fail3(self): + # random input + with pytest.raises(QStructError): + QStruct("data/all_amino_acids_bad.mol2", "pdb") + + def test_read_pdb_unsafe(self): + # ignore_errors will skip bad indexes but can produce crap + qstruct_bad = QStruct("data/all_amino_acids_bad.pdb", "pdb", + ignore_errors=True) + qstruct = QStruct("data/all_amino_acids.pdb", "pdb") + assert len(qstruct.atoms) == len(qstruct_bad.atoms) + assert len(qstruct.residues) == len(qstruct_bad.residues) - 2 + assert len(qstruct.molecules) == len(qstruct_bad.molecules) - 3 + + def test_convert_placeholders(self): + inp_string = """ +$$ $AAA$ $.AA$ $AA.$ $A.A $ $ A.A$ +$2.CB$ $3.CA$ $LAST.ID$ +""" + out_string = """ +$$ $AAA$ $.AA$ $AA.$ $A.A $ $ A.A$ +11 21 25 +""".strip() + qstruct = QStruct("data/ace_ash_nma.pdb", "pdb") + assert qstruct.convert_placeholders(inp_string).strip() == out_string + + def test_convert_placeholders_fail(self): + qstruct = QStruct("data/ace_ash_nma.pdb", "pdb") + with pytest.raises(QStructError): + qstruct.convert_placeholders("$1.CB$") + + + + +class TestMOL2: + + def test_read_mol2(self): + # check the basics (number of atoms&residues, names...) + qstruct = QStruct("data/all_amino_acids.mol2", "mol2") + assert "HH31 CH3 HH32 HH33 C" == \ + " ".join([a.name for a in qstruct.atoms[0:5]]) + assert "ACE ALA ARG" == \ + " ".join([r.name for r in qstruct.residues[0:3]]) + assert len(qstruct.atoms) == 456 + assert len(qstruct.residues) == 30 + assert len(qstruct.molecules) == 1 + + def test_read_mol2_fail(self): + # bad atom indexes will fail parsing + with pytest.raises(QStructError): + QStruct("data/all_amino_acids_bad.mol2", "mol2") + + def test_read_mol2_fail2(self): + # bad residue indexes will fail parsing + with pytest.raises(QStructError): + QStruct("data/all_amino_acids_bad2.mol2", "mol2") + + def test_read_mol2_unsafe(self): + # ignore_errors will skip bad indexes but can produce crap + qstruct_bad = QStruct("data/all_amino_acids_bad.mol2", "mol2", + ignore_errors=True) + qstruct = QStruct("data/all_amino_acids.mol2", "mol2") + assert len(qstruct.atoms) == len(qstruct_bad.atoms) + assert len(qstruct.residues) == len(qstruct_bad.residues) - 2 + assert len(qstruct.molecules) == len(qstruct_bad.molecules) + + def test_convert_placeholders(self): + inp_string = """ +$$ $AAA$ $.AA$ $AA.$ $A.A $ $ A.A$ +$2.CB$ $3.CA$ $LAST.ID$ +""" + out_string = """ +$$ $AAA$ $.AA$ $AA.$ $A.A $ $ A.A$ +11 19 456 +""".split() + qstruct = QStruct("data/all_amino_acids.mol2", "mol2") + assert qstruct.convert_placeholders(inp_string).split() == out_string + + # FAIL + with pytest.raises(QStructError): + qstruct.convert_placeholders("$1.CB$") + + + diff --git a/tests/Qpyl/core/qtopology_test.py b/tests/Qpyl/core/qtopology_test.py index ef853db..0ab18dd 100644 --- a/tests/Qpyl/core/qtopology_test.py +++ b/tests/Qpyl/core/qtopology_test.py @@ -3,6 +3,9 @@ from Qpyl.core.qstructure import QStruct from Qpyl.core.qtopology import QTopology +def is_close(a, b, rel_tol=1e-09, abs_tol=0.0): + return abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) + def test_ff14sb_conversion(): # Amber14FF to Qamber14 @@ -59,10 +62,10 @@ def test_ff14sb_conversion(): te = sum([tor.calc()[0] for tor in qat.torsions]) ie = sum([imp.calc()[0] for imp in qat.impropers]) - assert abs(be - 181.2572830) < 1e-7 - assert abs(ae - 212.8539304) < 1e-7 - assert abs(te - 417.2919960) < 1e-7 - assert abs(ie - 22.8171235) < 1e-7 + assert is_close(be, 181.2572830) + assert is_close(ae, 212.8539304) + assert is_close(te, 417.2919960) + assert is_close(ie, 22.8171235) # compare with official lib qa14_lib = open("data/qamber14.lib", "r").read() diff --git a/tests/Qpyl/data/all_amino_acids.pdb b/tests/Qpyl/data/all_amino_acids.pdb index 4593991..3b3fbe4 100644 --- a/tests/Qpyl/data/all_amino_acids.pdb +++ b/tests/Qpyl/data/all_amino_acids.pdb @@ -448,10 +448,10 @@ ATOM 447 HG22 VAL 29 24.881 77.600 -31.576 1.00 0.00 H ATOM 448 HG23 VAL 29 24.108 78.975 -30.751 1.00 0.00 H ATOM 449 C VAL 29 25.506 80.794 -30.062 1.00 0.00 C ATOM 450 O VAL 29 24.310 81.004 -29.870 1.00 0.00 O -ATOM 452 N NME 30 26.222 81.460 -30.971 1.00 0.00 N -ATOM 453 H NME 30 27.230 81.397 -30.966 1.00 0.00 H -ATOM 454 CH3 NME 30 25.596 82.284 -31.985 1.00 0.00 C -ATOM 455 HH31 NME 30 24.513 82.250 -31.863 1.00 0.00 H -ATOM 456 HH32 NME 30 25.941 83.312 -31.882 1.00 0.00 H -ATOM 457 HH33 NME 30 25.861 81.909 -32.974 1.00 0.00 H +ATOM 451 N NME 30 26.222 81.460 -30.971 1.00 0.00 N +ATOM 452 H NME 30 27.230 81.397 -30.966 1.00 0.00 H +ATOM 453 CH3 NME 30 25.596 82.284 -31.985 1.00 0.00 C +ATOM 454 HH31 NME 30 24.513 82.250 -31.863 1.00 0.00 H +ATOM 455 HH32 NME 30 25.941 83.312 -31.882 1.00 0.00 H +ATOM 456 HH33 NME 30 25.861 81.909 -32.974 1.00 0.00 H END diff --git a/tests/Qpyl/data/all_amino_acids_bad.mol2 b/tests/Qpyl/data/all_amino_acids_bad.mol2 new file mode 100644 index 0000000..6044e9c --- /dev/null +++ b/tests/Qpyl/data/all_amino_acids_bad.mol2 @@ -0,0 +1,958 @@ +@MOLECULE +default_name + 456 464 30 0 1 +SMALL +USER_CHARGES +@ATOM + 3 CH3 2.147000 1.398000 -15.370000 C 1 ACE -0.3662 **** + 1 HH31 2.135000 0.343000 -15.644000 H 1 ACE 0.1123 **** + 4 HH32 1.710000 1.521000 -14.379000 H 1 ACE 0.1123 **** + 2 HH33 1.568000 1.969000 -16.096000 H 1 ACE 0.1123 **** + 5 C 3.576000 1.944000 -15.346000 C 1 ACE 0.5972 **** + 6 O 4.528000 1.213000 -15.616000 O 1 ACE -0.5679 **** + 7 N 3.719000 3.231000 -15.023000 N 2 ALA -0.4157 **** + 8 H 2.906000 3.791000 -14.809000 H 2 ALA 0.2719 **** + 9 CA 5.020000 3.866000 -14.965000 C 90 ALA 0.0337 **** + 10 HA 5.641000 3.359000 -14.226000 H 2 ALA 0.0823 **** + 11 CB 5.722000 3.803000 -16.317000 C 2 ALA -0.1825 **** + 12 HB1 5.117000 4.315000 -17.065000 H 2 ALA 0.0603 **** + 13 HB2 6.696000 4.287000 -16.245000 H 2 ALA 0.0603 **** + 14 HB3 5.856000 2.761000 -16.609000 H 2 ALA 0.0603 **** + 15 C 4.898000 5.331000 -14.573000 C 2 ALA 0.5973 **** + 16 O 3.795000 5.828000 -14.352000 O 2 ALA -0.5679 **** + 17 N 6.035000 6.025000 -14.486000 N 3 ARG -0.3479 **** + 18 H 6.918000 5.572000 -14.678000 H 3 ARG 0.2747 **** + 19 CA 6.052000 7.427000 -14.122000 C 3 ARG -0.2637 **** + 20 HA 5.472000 7.998000 -14.847000 H 3 ARG 0.1560 **** + 21 CB 5.448000 7.642000 -12.738000 C 3 ARG -0.0007 **** + 22 HB2 5.001000 6.711000 -12.388000 H 3 ARG 0.0327 **** + 23 HB3 6.228000 7.954000 -12.045000 H 3 ARG 0.0327 **** + 24 CG 4.375000 8.721000 -12.814000 C 3 ARG 0.0390 **** + 25 HG2 4.820000 9.653000 -13.164000 H 3 ARG 0.0285 **** + 26 HG3 3.593000 8.411000 -13.507000 H 3 ARG 0.0285 **** + 27 CD 3.771000 8.937000 -11.430000 C 3 ARG 0.0486 **** + 28 HD2 3.325000 8.006000 -11.080000 H 3 ARG 0.0687 **** + 29 HD3 4.551000 9.249000 -10.736000 H 3 ARG 0.0687 **** + 30 NE 2.723000 9.980000 -11.466000 N 3 ARG -0.5295 **** + 31 HE 2.517000 10.429000 -12.347000 H 3 ARG 0.3456 **** + 32 CZ 2.039000 10.359000 -10.389000 C 3 ARG 0.8076 **** + 33 NH1 2.254000 9.818000 -9.193000 N 3 ARG -0.8627 **** + 34 HH11 2.954000 9.097000 -9.085000 H 3 ARG 0.4478 **** + 35 HH12 1.716000 10.129000 -8.397000 H 3 ARG 0.4478 **** + 36 NH2 1.119000 11.308000 -10.534000 N 3 ARG -0.8627 **** + 37 HH21 0.959000 11.716000 -11.443000 H 3 ARG 0.4478 **** + 38 HH22 0.585000 11.614000 -9.734000 H 3 ARG 0.4478 **** + 39 C 7.473000 7.970000 -14.098000 C 3 ARG 0.7341 **** + 40 O 8.424000 7.240000 -14.368000 O 3 ARG -0.5894 **** + 41 N 7.616000 9.258000 -13.774000 N 4 ASH -0.4157 **** + 42 H 6.804000 9.817000 -13.561000 H 4 ASH 0.2719 **** + 43 CA 8.917000 9.893000 -13.717000 C 4 ASH 0.0341 **** + 44 HA 9.537000 9.385000 -12.978000 H 4 ASH 0.0864 **** + 45 CB 9.619000 9.829000 -15.069000 C 4 ASH -0.0316 **** + 46 HB2 9.098000 9.125000 -15.717000 H 4 ASH 0.0488 **** + 47 HB3 9.614000 10.817000 -15.528000 H 4 ASH 0.0488 **** + 48 CG 11.061000 9.368000 -14.871000 C 4 ASH 0.6462 **** + 49 OD1 11.280000 8.127000 -14.916000 O 4 ASH -0.5554 **** + 50 OD2 11.931000 10.260000 -14.678000 O 4 ASH -0.6376 **** + 51 HD2 12.792000 9.849000 -14.569000 H 4 ASH 0.4747 **** + 52 C 8.794000 11.357000 -13.324000 C 4 ASH 0.5973 **** + 53 O 7.692000 11.855000 -13.103000 O 4 ASH -0.5679 **** + 54 N 9.956000 12.052000 -13.682000 N 5 ASN -0.4157 **** + 55 H 10.815000 11.598000 -13.429000 H 5 ASN 0.2719 **** + 56 CA 9.949000 13.453000 -12.874000 C 5 ASN 0.0143 **** + 57 HA 9.370000 14.025000 -13.599000 H 5 ASN 0.1048 **** + 58 CB 9.344000 13.668000 -11.490000 C 5 ASN -0.2041 **** + 59 HB2 8.764000 12.791000 -11.206000 H 5 ASN 0.0797 **** + 60 HB3 10.143000 13.827000 -10.765000 H 5 ASN 0.0797 **** + 61 CG 8.427000 14.883000 -11.476000 C 5 ASN 0.7130 **** + 62 OD1 8.255000 15.547000 -12.496000 O 5 ASN -0.5931 **** + 63 ND2 7.838000 15.173000 -10.313000 N 5 ASN -0.9191 **** + 64 HD21 7.220000 15.969000 -10.249000 H 5 ASN 0.4196 **** + 65 HD22 8.013000 14.596000 -9.504000 H 5 ASN 0.4196 **** + 66 C 11.371000 13.997000 -12.850000 C 5 ASN 0.5973 **** + 67 O 12.322000 13.266000 -13.119000 O 5 ASN -0.5679 **** + 68 N 11.437000 15.149000 -12.066000 N 6 ASP -0.5163 **** + 69 H 10.700000 15.844000 -12.312000 H 6 ASP 0.2936 **** + 70 CA 12.814000 15.919000 -12.468000 C 6 ASP 0.0381 **** + 71 HA 13.435000 15.412000 -11.729000 H 6 ASP 0.0880 **** + 72 CB 13.516000 15.856000 -13.820000 C 6 ASP -0.0303 **** + 73 HB2 12.969000 15.184000 -14.483000 H 6 ASP -0.0122 **** + 74 HB3 13.549000 16.853000 -14.260000 H 6 ASP -0.0122 **** + 75 CG 14.939000 15.336000 -13.632000 C 6 ASP 0.7994 **** + 76 OD1 15.111000 14.090000 -13.700000 O 6 ASP -0.8014 **** + 77 OD2 15.842000 16.189000 -13.419000 O 6 ASP -0.8014 **** + 78 C 12.692000 17.384000 -12.076000 C 6 ASP 0.5366 **** + 79 O 11.589000 17.881000 -11.855000 O 6 ASP -0.5819 **** + 80 N 13.829000 18.078000 -11.989000 N 7 CYM -0.4157 **** + 81 H 14.712000 17.625000 -12.181000 H 7 CYM 0.2719 **** + 82 CA 13.846000 19.480000 -11.625000 C 7 CYM -0.0351 **** + 83 HA 13.266000 20.051000 -12.351000 H 7 CYM 0.0508 **** + 84 CB 13.242000 19.695000 -10.242000 C 7 CYM -0.2413 **** + 85 HB3 13.816000 19.136000 -9.503000 H 7 CYM 0.1122 **** + 86 HB2 12.209000 19.346000 -10.237000 H 7 CYM 0.1122 **** + 87 SG 13.196000 21.405000 -9.653000 S 7 CYM -0.8844 **** + 88 C 15.267000 20.023000 -11.601000 C 7 CYM 0.5973 **** + 89 O 16.218000 19.292000 -11.871000 O 7 CYM -0.5679 **** + 90 N 15.372000 21.252000 -10.983000 N 8 CYS -0.4157 **** + 91 H 14.597000 21.870000 -11.064000 H 8 CYS 0.2719 **** + 92 CA 16.711000 21.945000 -11.220000 C 8 CYS 0.0213 **** + 93 HA 17.331000 21.438000 -10.481000 H 8 CYS 0.1124 **** + 94 CB 17.413000 21.882000 -12.572000 C 8 CYS -0.1231 **** + 95 HB2 17.547000 20.841000 -12.864000 H 8 CYS 0.1112 **** + 96 HB3 16.809000 22.394000 -13.320000 H 8 CYS 0.1112 **** + 97 SG 19.056000 22.639000 -12.650000 S 8 CYS -0.3119 **** + 98 HG 19.274000 22.367000 -13.933000 H 8 CYS 0.1933 **** + 99 C 16.588000 23.410000 -10.828000 C 8 CYS 0.5973 **** +100 O 15.486000 23.907000 -10.606000 O 8 CYS -0.5679 **** +101 N 17.726000 24.104000 -10.741000 N 9 CYX -0.4157 **** +102 H 18.609000 23.651000 -10.932000 H 9 CYX 0.2719 **** +103 CA 17.743000 25.506000 -10.377000 C 9 CYX 0.0429 **** +104 HA 17.164000 26.078000 -11.102000 H 9 CYX 0.0766 **** +105 CB 17.138000 25.721000 -8.993000 C 9 CYX -0.0790 **** +106 HB2 16.106000 25.373000 -8.989000 H 9 CYX 0.0910 **** +107 HB3 17.714000 25.163000 -8.255000 H 9 CYX 0.0910 **** +108 SG 17.093000 27.432000 -8.404000 S 9 CYX -0.1081 **** +109 C 19.165000 26.049000 -10.353000 C 9 CYX 0.5973 **** +110 O 20.116000 25.319000 -10.623000 O 9 CYX -0.5679 **** +111 N 19.110000 27.176000 -9.593000 N 10 GLH -0.4157 **** +112 H 18.494000 27.897000 -9.816000 H 10 GLH 0.2719 **** +113 CA 20.609000 27.972000 -9.972000 C 10 GLH 0.0145 **** +114 HA 21.229000 27.465000 -9.233000 H 10 GLH 0.0779 **** +115 CB 21.311000 27.909000 -11.324000 C 10 GLH -0.0071 **** +116 HB2 20.624000 27.512000 -12.072000 H 10 GLH 0.0256 **** +117 HB3 21.626000 28.910000 -11.617000 H 10 GLH 0.0256 **** +118 CG 22.518000 27.010000 -11.222000 C 10 GLH -0.0174 **** +119 HG2 23.206000 27.406000 -10.474000 H 10 GLH 0.0430 **** +120 HG3 22.204000 26.008000 -10.929000 H 10 GLH 0.0430 **** +121 CD 23.222000 26.947000 -12.575000 C 10 GLH 0.6801 **** +122 OE1 24.118000 27.803000 -12.801000 O 10 GLH -0.5838 **** +123 OE2 22.856000 26.042000 -13.374000 O 10 GLH -0.6511 **** +124 HE2 23.366000 26.104000 -14.184000 H 10 GLH 0.4641 **** +125 C 20.485000 29.437000 -9.579000 C 10 GLH 0.5973 **** +126 O 19.383000 29.934000 -9.358000 O 10 GLH -0.5679 **** +127 N 21.623000 30.130000 -9.493000 N 11 GLN -0.4157 **** +128 H 22.505000 29.678000 -9.684000 H 11 GLN 0.2719 **** +129 CA 21.639000 31.533000 -9.128000 C 11 GLN -0.0031 **** +130 HA 21.061000 32.104000 -9.854000 H 11 GLN 0.0850 **** +131 CB 21.036000 31.748000 -7.745000 C 11 GLN -0.0036 **** +132 HB2 20.505000 30.847000 -7.437000 H 11 GLN 0.0171 **** +133 HB3 21.830000 31.962000 -7.030000 H 11 GLN 0.0171 **** +134 CG 20.064000 32.921000 -7.790000 C 11 GLN -0.0645 **** +135 HG2 20.594000 33.821000 -8.098000 H 11 GLN 0.0352 **** +136 HG3 19.269000 32.706000 -8.505000 H 11 GLN 0.0352 **** +137 CD 19.438000 33.167000 -6.426000 C 11 GLN 0.6951 **** +138 OE1 19.737000 32.463000 -5.466000 O 11 GLN -0.6086 **** +139 NE2 18.565000 34.175000 -6.341000 N 11 GLN -0.9407 **** +140 HE21 18.121000 34.382000 -5.458000 H 11 GLN 0.4251 **** +141 HE22 18.353000 34.725000 -7.161000 H 11 GLN 0.4251 **** +142 C 23.061000 32.076000 -9.105000 C 11 GLN 0.5973 **** +143 O 24.013000 31.345000 -9.374000 O 11 GLN -0.5679 **** +144 N 23.254000 33.380000 -9.323000 N 12 GLU -0.5163 **** +145 H 22.391000 33.923000 -8.567000 H 12 GLU 0.2936 **** +146 CA 24.505000 33.998000 -8.723000 C 12 GLU 0.0397 **** +147 HA 25.126000 33.491000 -7.984000 H 12 GLU 0.1105 **** +148 CB 25.207000 33.935000 -10.075000 C 12 GLU 0.0560 **** +149 HB2 24.689000 33.227000 -10.721000 H 12 GLU -0.0173 **** +150 HB3 25.197000 34.922000 -10.537000 H 12 GLU -0.0173 **** +151 CG 26.636000 33.485000 -9.881000 C 12 GLU 0.0136 **** +152 HG2 27.154000 34.193000 -9.235000 H 12 GLU -0.0425 **** +153 HG3 26.647000 32.497000 -9.419000 H 12 GLU -0.0425 **** +154 CD 27.339000 33.422000 -11.235000 C 12 GLU 0.8054 **** +155 OE1 27.924000 34.467000 -11.628000 O 12 GLU -0.8188 **** +156 OE2 27.284000 32.331000 -11.861000 O 12 GLU -0.8188 **** +157 C 24.383000 35.463000 -8.331000 C 12 GLU 0.5366 **** +158 O 23.281000 35.960000 -8.110000 O 12 GLU -0.5819 **** +159 N 25.520000 36.157000 -8.244000 N 13 GLY -0.4157 **** +160 H 26.403000 35.704000 -8.436000 H 13 GLY 0.2719 **** +161 CA 25.537000 37.559000 -7.880000 C 13 GLY -0.0252 **** +162 HA2 24.958000 38.131000 -8.606000 H 13 GLY 0.0698 **** +163 HA3 25.100000 37.683000 -6.889000 H 13 GLY 0.0698 **** +164 C 26.965000 38.085000 -7.861000 C 13 GLY 0.5973 **** +165 O 27.906000 37.344000 -8.133000 O 13 GLY -0.5679 **** +166 N 27.124000 39.372000 -7.539000 N 14 HID -0.4157 **** +167 H 26.319000 39.941000 -7.324000 H 14 HID 0.2719 **** +168 CA 28.432000 39.991000 -7.486000 C 14 HID 0.0188 **** +169 HA 29.049000 39.477000 -6.749000 H 14 HID 0.0881 **** +170 CB 29.130000 39.918000 -8.840000 C 14 HID -0.0462 **** +171 HB2 28.553000 39.285000 -9.514000 H 14 HID 0.0402 **** +172 HB3 29.208000 40.920000 -9.263000 H 14 HID 0.0402 **** +173 CG 30.529000 39.352000 -8.808000 C 14 HID -0.0266 **** +174 ND1 31.720000 39.479000 -9.968000 N 14 HID -0.3811 **** +175 HD1 31.015000 39.477000 -10.894000 H 14 HID 0.3649 **** +176 CE1 32.461000 38.701000 -9.616000 C 14 HID 0.2057 **** +177 HE1 33.220000 38.514000 -10.376000 H 14 HID 0.1392 **** +178 NE2 32.472000 38.498000 -8.322000 N 14 HID -0.5727 **** +179 CD2 31.288000 38.889000 -7.779000 C 14 HID 0.1292 **** +180 HD2 31.121000 38.793000 -6.706000 H 14 HID 0.1147 **** +181 C 28.328000 41.458000 -7.095000 C 14 HID 0.5973 **** +182 O 27.233000 41.968000 -6.871000 O 14 HID -0.5679 **** +183 N 29.474000 42.138000 -7.013000 N 15 HIE -0.4157 **** +184 H 30.351000 41.675000 -7.206000 H 15 HIE 0.2719 **** +185 CA 29.509000 43.541000 -6.650000 C 15 HIE -0.0581 **** +186 HA 28.934000 44.118000 -7.374000 H 15 HIE 0.1360 **** +187 CB 28.911000 43.764000 -5.265000 C 15 HIE -0.0074 **** +188 HB2 29.036000 44.807000 -4.977000 H 15 HIE 0.0367 **** +189 HB3 27.850000 43.516000 -5.282000 H 15 HIE 0.0367 **** +190 CG 29.529000 42.936000 -4.163000 C 15 HIE 0.1868 **** +191 ND1 29.095000 43.023000 -2.845000 N 15 HIE -0.5432 **** +192 CE1 29.818000 42.188000 -2.122000 C 15 HIE 0.1635 **** +193 HE1 29.639000 42.099000 -1.050000 H 15 HIE 0.1435 **** +194 NE2 30.678000 41.582000 -2.903000 N 15 HIE -0.2795 **** +195 HE2 31.351000 40.893000 -2.599000 H 15 HIE 0.3339 **** +196 CD2 30.532000 42.018000 -4.182000 C 15 HIE -0.2207 **** +197 HD2 31.170000 41.619000 -4.970000 H 15 HIE 0.1862 **** +198 C 30.936000 44.067000 -6.631000 C 15 HIE 0.5973 **** +199 O 31.878000 43.325000 -6.902000 O 15 HIE -0.5679 **** +200 N 31.096000 45.352000 -6.309000 N 16 HIP -0.3479 **** +201 H 30.290000 45.923000 -6.093000 H 16 HIP 0.2747 **** +202 CA 32.404000 45.973000 -6.256000 C 16 HIP -0.1354 **** +203 HA 33.021000 45.458000 -5.518000 H 16 HIP 0.1212 **** +204 CB 33.101000 45.900000 -7.610000 C 16 HIP -0.0414 **** +205 HB2 34.057000 46.422000 -7.556000 H 16 HIP 0.0810 **** +206 HB3 33.271000 44.857000 -7.876000 H 16 HIP 0.0810 **** +207 CG 32.336000 46.519000 -8.755000 C 16 HIP -0.0012 **** +208 ND1 32.836000 46.533000 -10.053000 N 16 HIP -0.1513 **** +209 HD1 33.721000 46.149000 -10.352000 H 16 HIP 0.3866 **** +210 CE1 31.950000 47.135000 -10.825000 C 16 HIP -0.0170 **** +211 HE1 32.148000 47.254000 -11.890000 H 16 HIP 0.2681 **** +212 NE2 30.927000 47.500000 -10.094000 N 16 HIP -0.1718 **** +213 HE2 30.109000 47.981000 -10.441000 H 16 HIP 0.3911 **** +214 CD2 31.125000 47.135000 -8.798000 C 16 HIP -0.1141 **** +215 HD2 30.368000 47.360000 -8.047000 H 16 HIP 0.2317 **** +216 C 32.300000 47.440000 -5.864000 C 16 HIP 0.7341 **** +217 O 31.204000 47.950000 -5.640000 O 16 HIP -0.5894 **** +218 N 33.446000 48.119000 -5.782000 N 17 HYP -0.2548 **** +219 CD 34.734000 47.493000 -6.052000 C 17 HYP 0.0595 **** +220 HD22 34.899000 47.449000 -7.129000 H 17 HYP 0.0700 **** +221 HD23 34.740000 46.482000 -5.644000 H 17 HYP 0.0700 **** +222 CG 35.708000 48.397000 -5.356000 C 17 HYP 0.0400 **** +223 HG 36.607000 48.486000 -5.965000 H 17 HYP 0.0416 **** +224 OD1 36.056000 47.846000 -4.061000 O 17 HYP -0.6134 **** +225 HD1 36.860000 47.245000 -4.156000 H 17 HYP 0.3851 **** +226 CB 35.007000 49.726000 -5.207000 C 17 HYP 0.0203 **** +227 HB2 35.396000 50.422000 -5.951000 H 17 HYP 0.0426 **** +228 HB3 35.195000 50.120000 -4.208000 H 17 HYP 0.0426 **** +229 CA 33.480000 49.523000 -5.419000 C 17 HYP 0.0047 **** +230 HA 33.066000 49.687000 -4.423000 H 17 HYP 0.0770 **** +231 C 32.718000 50.368000 -6.429000 C 17 HYP 0.5896 **** +232 O 32.123000 49.837000 -7.364000 O 17 HYP -0.5748 **** +233 N 32.737000 51.690000 -6.239000 N 18 ILE -0.4157 **** +234 H 33.241000 52.080000 -5.456000 H 18 ILE 0.2719 **** +235 CA 32.050000 52.602000 -7.132000 C 18 ILE -0.0597 **** +236 HA 32.450000 52.494000 -8.141000 H 18 ILE 0.0869 **** +237 CB 30.560000 52.279000 -7.139000 C 18 ILE 0.1303 **** +238 HB 30.236000 52.080000 -8.161000 H 18 ILE 0.0187 **** +239 CG2 30.303000 51.051000 -6.274000 C 18 ILE -0.3204 **** +240 HG21 30.627000 51.249000 -5.252000 H 18 ILE 0.0882 **** +241 HG22 29.238000 50.819000 -6.278000 H 18 ILE 0.0882 **** +242 HG23 30.860000 50.202000 -6.673000 H 18 ILE 0.0882 **** +243 CG1 29.782000 53.466000 -6.581000 C 18 ILE -0.0430 **** +244 HG12 30.106000 53.667000 -5.559000 H 18 ILE 0.0236 **** +245 HG13 29.965000 54.345000 -7.199000 H 18 ILE 0.0236 **** +246 CD1 28.290000 53.144000 -6.587000 C 18 ILE -0.0660 **** +247 HD11 28.106000 52.265000 -5.969000 H 18 ILE 0.0186 **** +248 HD12 27.733000 53.991000 -6.188000 H 18 ILE 0.0186 **** +249 HD13 27.966000 52.944000 -7.608000 H 18 ILE 0.0186 **** +250 C 32.234000 54.045000 -6.688000 C 18 ILE 0.5973 **** +251 O 32.897000 54.311000 -5.687000 O 18 ILE -0.5679 **** +252 N 31.644000 54.981000 -7.435000 N 19 LEU -0.4157 **** +253 H 31.109000 54.714000 -8.250000 H 19 LEU 0.2719 **** +254 CA 31.744000 56.392000 -7.117000 C 19 LEU -0.0518 **** +255 HA 31.326000 56.571000 -6.128000 H 19 LEU 0.0922 **** +256 CB 33.197000 56.854000 -7.125000 C 19 LEU -0.1102 **** +257 HB2 33.854000 55.986000 -7.182000 H 19 LEU 0.0457 **** +258 HB3 33.369000 57.497000 -7.988000 H 19 LEU 0.0457 **** +259 CG 33.490000 57.630000 -5.845000 C 19 LEU 0.3531 **** +260 HG 32.833000 58.498000 -5.787000 H 19 LEU -0.0361 **** +261 CD1 33.249000 56.729000 -4.639000 C 19 LEU -0.4121 **** +262 HD11 33.905000 55.860000 -4.695000 H 19 LEU 0.1000 **** +263 HD12 33.458000 57.282000 -3.723000 H 19 LEU 0.1000 **** +264 HD13 32.210000 56.398000 -4.633000 H 19 LEU 0.1000 **** +265 CD2 34.943000 58.092000 -5.852000 C 19 LEU -0.4121 **** +266 HD21 35.116000 58.736000 -6.715000 H 19 LEU 0.1000 **** +267 HD22 35.153000 58.647000 -4.937000 H 19 LEU 0.1000 **** +268 HD23 35.601000 57.225000 -5.909000 H 19 LEU 0.1000 **** +269 C 30.982000 57.236000 -8.128000 C 19 LEU 0.5973 **** +270 O 30.386000 56.704000 -9.063000 O 19 LEU -0.5679 **** +271 N 31.001000 58.557000 -7.938000 N 20 LYN -0.4157 **** +272 H 31.505000 58.948000 -7.154000 H 20 LYN 0.2719 **** +273 CA 30.315000 59.469000 -8.831000 C 20 LYN -0.0721 **** +274 HA 30.714000 59.361000 -9.839000 H 20 LYN 0.0994 **** +275 CB 28.817000 59.180000 -8.866000 C 20 LYN -0.0484 **** +276 HB2 28.652000 58.160000 -9.216000 H 20 LYN 0.0340 **** +277 HB3 28.402000 59.292000 -7.865000 H 20 LYN 0.0340 **** +278 CG 28.132000 60.158000 -9.814000 C 20 LYN 0.0661 **** +279 HG2 28.297000 61.178000 -9.466000 H 20 LYN 0.0104 **** +280 HG3 28.548000 60.046000 -10.815000 H 20 LYN 0.0104 **** +281 CD 26.636000 59.868000 -9.850000 C 20 LYN -0.0377 **** +282 HD2 26.471000 58.849000 -10.198000 H 20 LYN 0.0115 **** +283 HD3 26.219000 59.981000 -8.849000 H 20 LYN 0.0115 **** +284 CE 25.951000 60.847000 -10.797000 C 20 LYN 0.3260 **** +285 HE2 26.115000 61.866000 -10.449000 H 20 LYN -0.0336 **** +286 HE3 26.366000 60.734000 -11.799000 H 20 LYN -0.0336 **** +287 NZ 24.508000 60.567000 -10.832000 N 20 LYN -1.0358 **** +288 HZ2 24.054000 61.216000 -11.459000 H 20 LYN 0.3860 **** +289 HZ3 24.356000 59.623000 -11.155000 H 20 LYN 0.3860 **** +290 C 30.498000 60.913000 -8.386000 C 20 LYN 0.5973 **** +291 O 31.161000 61.178000 -7.386000 O 20 LYN -0.5679 **** +292 N 29.908000 61.848000 -9.134000 N 21 LYS -0.3479 **** +293 H 29.374000 61.581000 -9.949000 H 21 LYS 0.2747 **** +294 CA 30.008000 63.259000 -8.816000 C 21 LYS -0.2400 **** +295 HA 29.590000 63.438000 -7.826000 H 21 LYS 0.1426 **** +296 CB 31.461000 63.722000 -8.823000 C 21 LYS -0.0094 **** +297 HB2 32.110000 62.882000 -9.072000 H 21 LYS 0.0362 **** +298 HB3 31.588000 64.510000 -9.565000 H 21 LYS 0.0362 **** +299 CG 31.830000 64.258000 -7.445000 C 21 LYS 0.0187 **** +300 HG2 31.183000 65.098000 -7.195000 H 21 LYS 0.0103 **** +301 HG3 31.704000 63.470000 -6.702000 H 21 LYS 0.0103 **** +302 CD 33.283000 64.721000 -7.452000 C 21 LYS -0.0479 **** +303 HD2 33.932000 63.882000 -7.701000 H 21 LYS 0.0621 **** +304 HD3 33.410000 65.510000 -8.195000 H 21 LYS 0.0621 **** +305 CE 33.653000 65.257000 -6.073000 C 21 LYS -0.0143 **** +306 HE2 33.005000 66.098000 -5.824000 H 21 LYS 0.1135 **** +307 HE3 33.527000 64.470000 -5.331000 H 21 LYS 0.1135 **** +308 NZ 35.054000 65.703000 -6.080000 N 21 LYS -0.3854 **** +309 HZ1 35.170000 66.434000 -6.768000 H 21 LYS 0.3400 **** +310 HZ2 35.297000 66.059000 -5.167000 H 21 LYS 0.3400 **** +311 HZ3 35.655000 64.924000 -6.311000 H 21 LYS 0.3400 **** +312 C 29.246000 64.104000 -9.826000 C 21 LYS 0.7341 **** +313 O 28.650000 63.572000 -10.762000 O 21 LYS -0.5894 **** +314 N 29.265000 65.424000 -9.637000 N 22 MET -0.4157 **** +315 H 29.768000 65.815000 -8.854000 H 22 MET 0.2719 **** +316 CA 28.578000 66.337000 -10.529000 C 22 MET -0.0237 **** +317 HA 28.977000 66.229000 -11.538000 H 22 MET 0.0880 **** +318 CB 27.081000 66.047000 -10.564000 C 22 MET 0.0342 **** +319 HB2 26.917000 65.028000 -10.914000 H 22 MET 0.0241 **** +320 HB3 26.665000 66.160000 -9.564000 H 22 MET 0.0241 **** +321 CG 26.397000 67.026000 -11.513000 C 22 MET 0.0018 **** +322 HG2 26.561000 68.045000 -11.165000 H 22 MET 0.0440 **** +323 HG3 26.812000 66.913000 -12.514000 H 22 MET 0.0440 **** +324 SD 24.618000 66.694000 -11.566000 S 22 MET -0.2737 **** +325 CE 24.103000 67.951000 -12.716000 C 22 MET -0.0536 **** +326 HE1 24.610000 67.802000 -13.669000 H 22 MET 0.0684 **** +327 HE2 23.025000 67.889000 -12.864000 H 22 MET 0.0684 **** +328 HE3 24.359000 68.934000 -12.319000 H 22 MET 0.0684 **** +329 C 28.762000 67.781000 -10.085000 C 22 MET 0.5973 **** +330 O 29.425000 68.046000 -9.085000 O 22 MET -0.5679 **** +331 N 28.172000 68.716000 -10.833000 N 23 PHE -0.4157 **** +332 H 27.637000 68.449000 -11.647000 H 23 PHE 0.2719 **** +333 CA 28.272000 70.126000 -10.515000 C 23 PHE -0.0024 **** +334 HA 27.854000 70.307000 -9.525000 H 23 PHE 0.0978 **** +335 CB 29.725000 70.589000 -10.522000 C 23 PHE -0.0343 **** +336 HB2 29.763000 71.664000 -10.702000 H 23 PHE 0.0295 **** +337 HB3 30.182000 70.366000 -9.558000 H 23 PHE 0.0295 **** +338 CG 30.596000 69.944000 -11.573000 C 23 PHE 0.0118 **** +339 CD1 31.949000 70.292000 -11.671000 C 23 PHE -0.1256 **** +340 HD1 32.372000 71.029000 -10.991000 H 23 PHE 0.1330 **** +341 CE1 32.755000 69.694000 -12.647000 C 23 PHE -0.1704 **** +342 HE1 33.808000 69.966000 -12.725000 H 23 PHE 0.1430 **** +343 CZ 32.210000 68.746000 -13.523000 C 23 PHE -0.1072 **** +344 HZ 32.839000 68.281000 -14.282000 H 23 PHE 0.1297 **** +345 CE2 30.858000 68.397000 -13.424000 C 23 PHE -0.1704 **** +346 HE2 30.434000 67.660000 -14.105000 H 23 PHE 0.1430 **** +347 CD2 30.052000 68.997000 -12.448000 C 23 PHE -0.1256 **** +348 HD2 28.999000 68.725000 -12.371000 H 23 PHE 0.1330 **** +349 C 27.510000 70.971000 -11.526000 C 23 PHE 0.5973 **** +350 O 26.914000 70.440000 -12.460000 O 23 PHE -0.5679 **** +351 N 27.529000 72.293000 -11.335000 N 24 PRO -0.2548 **** +352 CD 28.243000 72.900000 -10.219000 C 24 PRO 0.0192 **** +353 HD2 29.303000 72.973000 -10.461000 H 24 PRO 0.0391 **** +354 HD3 28.116000 72.285000 -9.328000 H 24 PRO 0.0391 **** +355 CG 27.589000 74.243000 -10.085000 C 24 PRO 0.0189 **** +356 HG2 28.349000 74.985000 -9.840000 H 24 PRO 0.0213 **** +357 HG3 26.840000 74.216000 -9.293000 H 24 PRO 0.0213 **** +358 CB 26.949000 74.530000 -11.422000 C 24 PRO -0.0070 **** +359 HB2 27.562000 75.247000 -11.967000 H 24 PRO 0.0253 **** +360 HB3 25.956000 74.950000 -11.261000 H 24 PRO 0.0253 **** +361 CA 26.842000 73.206000 -12.229000 C 24 PRO -0.0266 **** +362 HA 25.768000 73.012000 -12.248000 H 24 PRO 0.0641 **** +363 C 27.398000 73.111000 -13.643000 C 24 PRO 0.5896 **** +364 O 28.270000 72.289000 -13.915000 O 24 PRO -0.5748 **** +365 N 26.891000 73.956000 -14.543000 N 25 SER -0.4157 **** +366 H 26.175000 74.614000 -14.271000 H 25 SER 0.2719 **** +367 CA 27.338000 73.965000 -15.921000 C 25 SER -0.0249 **** +368 HA 28.404000 74.183000 -15.957000 H 25 SER 0.0843 **** +369 CB 27.094000 72.615000 -16.587000 C 25 SER 0.2117 **** +370 HB2 27.640000 71.840000 -16.048000 H 25 SER 0.0352 **** +371 HB3 26.028000 72.386000 -16.567000 H 25 SER 0.0352 **** +372 OG 27.546000 72.662000 -17.942000 O 25 SER -0.6546 **** +373 HG 27.392000 71.811000 -18.361000 H 25 SER 0.4275 **** +374 C 26.599000 75.022000 -16.730000 C 25 SER 0.5973 **** +375 O 25.747000 75.732000 -16.198000 O 25 SER -0.5679 **** +376 N 26.926000 75.124000 -18.020000 N 26 THR -0.4157 **** +377 H 27.633000 74.519000 -18.412000 H 26 THR 0.2719 **** +378 CA 26.295000 76.091000 -18.895000 C 26 THR -0.0389 **** +379 HA 25.221000 75.904000 -18.931000 H 26 THR 0.1007 **** +380 CB 26.525000 77.515000 -18.399000 C 26 THR 0.3654 **** +381 HB 25.943000 77.684000 -17.494000 H 26 THR 0.0043 **** +382 CG2 28.007000 77.714000 -18.096000 C 26 THR -0.2438 **** +383 HG21 28.589000 77.545000 -19.002000 H 26 THR 0.0642 **** +384 HG22 28.173000 78.731000 -17.742000 H 26 THR 0.0642 **** +385 HG23 28.319000 77.007000 -17.328000 H 26 THR 0.0642 **** +386 OG1 26.117000 78.442000 -19.407000 O 26 THR -0.6761 **** +387 HG1 26.262000 79.339000 -19.096000 H 26 THR 0.4102 **** +388 C 26.851000 75.996000 -20.309000 C 26 THR 0.5973 **** +389 O 27.724000 75.174000 -20.582000 O 26 THR -0.5679 **** +390 N 26.344000 76.842000 -21.210000 N 27 TRP -0.4157 **** +391 H 25.628000 77.500000 -20.937000 H 27 TRP 0.2719 **** +392 CA 26.791000 76.850000 -22.588000 C 27 TRP -0.0275 **** +393 HA 27.859000 77.068000 -22.623000 H 27 TRP 0.1123 **** +394 CB 26.547000 75.500000 -23.253000 C 27 TRP -0.0050 **** +395 HB2 25.711000 74.999000 -22.763000 H 27 TRP 0.0339 **** +396 HB3 26.312000 75.650000 -24.307000 H 27 TRP 0.0339 **** +397 CG 27.715000 74.544000 -23.202000 C 27 TRP -0.1415 **** +398 CD1 27.764000 73.303000 -23.707000 C 27 TRP -0.1638 **** +399 HD1 26.895000 72.889000 -24.219000 H 27 TRP 0.2062 **** +400 NE1 29.065000 72.786000 -23.418000 N 27 TRP -0.3418 **** +401 HE1 29.402000 71.868000 -23.674000 H 27 TRP 0.3412 **** +402 CE2 29.750000 73.693000 -22.768000 C 27 TRP 0.1380 **** +403 CZ2 31.064000 73.605000 -22.294000 C 27 TRP -0.2601 **** +404 HZ2 31.641000 72.694000 -22.454000 H 27 TRP 0.1572 **** +405 CH2 31.550000 74.727000 -21.631000 C 27 TRP -0.1134 **** +406 HH2 32.565000 74.728000 -21.235000 H 27 TRP 0.1417 **** +407 CZ3 30.781000 75.824000 -21.468000 C 27 TRP -0.1972 **** +408 HZ3 31.179000 76.694000 -20.946000 H 27 TRP 0.1447 **** +409 CE3 29.459000 75.890000 -21.955000 C 27 TRP -0.2387 **** +410 HE3 28.868000 76.794000 -21.804000 H 27 TRP 0.1700 **** +411 CD2 28.971000 74.760000 -22.621000 C 27 TRP 0.1243 **** +412 C 26.052000 77.907000 -23.397000 C 27 TRP 0.5973 **** +413 O 25.201000 78.617000 -22.865000 O 27 TRP -0.5679 **** +414 N 26.380000 78.010000 -24.687000 N 28 TYR -0.4157 **** +415 H 27.086000 77.404000 -25.078000 H 28 TYR 0.2719 **** +416 CA 25.748000 78.978000 -25.562000 C 28 TYR -0.0014 **** +417 HA 24.675000 78.790000 -25.596000 H 28 TYR 0.0876 **** +418 CB 25.978000 80.401000 -25.065000 C 28 TYR -0.0152 **** +419 HB2 26.613000 80.379000 -24.180000 H 28 TYR 0.0295 **** +420 HB3 26.466000 80.984000 -25.846000 H 28 TYR 0.0295 **** +421 CG 24.652000 81.033000 -24.718000 C 28 TYR -0.0011 **** +422 CD1 24.607000 82.346000 -24.236000 C 28 TYR -0.1906 **** +423 HD1 25.530000 82.914000 -24.112000 H 28 TYR 0.1699 **** +424 CE1 23.378000 82.932000 -23.915000 C 28 TYR -0.2341 **** +425 HE1 23.343000 83.956000 -23.540000 H 28 TYR 0.1656 **** +426 CZ 22.192000 82.205000 -24.073000 C 28 TYR 0.3226 **** +427 OH 20.998000 82.774000 -23.760000 O 28 TYR -0.5579 **** +428 HH 21.084000 83.675000 -23.440000 H 28 TYR 0.3992 **** +429 CE2 22.237000 80.891000 -24.555000 C 28 TYR -0.2341 **** +430 HE2 21.313000 80.324000 -24.679000 H 28 TYR 0.1656 **** +431 CD2 23.466000 80.305000 -24.878000 C 28 TYR -0.1906 **** +432 HD2 23.502000 79.282000 -25.252000 H 28 TYR 0.1699 **** +433 C 26.306000 78.883000 -26.975000 C 28 TYR 0.5973 **** +434 O 27.178000 78.061000 -27.248000 O 28 TYR -0.5679 **** +435 N 25.798000 79.727000 -27.875000 N 29 VAL -0.4157 **** +436 H 25.082000 80.385000 -27.603000 H 29 VAL 0.2719 **** +437 CA 26.245000 79.737000 -29.254000 C 29 VAL -0.0875 **** +438 HA 27.312000 79.954000 -29.289000 H 29 VAL 0.0969 **** +439 CB 26.001000 78.385000 -29.919000 C 29 VAL 0.2985 **** +440 HB 26.948000 77.977000 -30.269000 H 29 VAL -0.0297 **** +441 CG1 25.376000 77.428000 -28.909000 C 29 VAL -0.3192 **** +442 HG11 24.428000 77.838000 -28.559000 H 29 VAL 0.0791 **** +443 HG12 25.201000 76.464000 -29.383000 H 29 VAL 0.0791 **** +444 HG13 26.051000 77.300000 -28.063000 H 29 VAL 0.0791 **** +445 CG2 25.056000 78.565000 -31.100000 C 29 VAL -0.3192 **** +446 HG21 25.503000 79.249000 -31.822000 H 29 VAL 0.0791 **** +447 HG22 24.881000 77.600000 -31.576000 H 29 VAL 0.0791 **** +448 HG23 24.108000 78.975000 -30.751000 H 29 VAL 0.0791 **** +449 C 25.506000 80.794000 -30.062000 C 29 VAL 0.5973 **** +450 O 24.310000 81.004000 -29.870000 O 29 VAL -0.5679 **** +451 N 26.222000 81.460000 -30.971000 N 30 NME -0.4157 **** +452 H 27.230000 81.397000 -30.966000 H 30 NME 0.2719 **** +453 CH3 25.596000 82.284000 -31.985000 C 30 NME -0.1490 **** +454 HH31 24.513000 82.250000 -31.863000 H 30 NME 0.0976 **** +455 HH32 25.941000 83.312000 -31.882000 H 30 NME 0.0976 **** +456 HH33 25.861000 81.909000 -32.974000 H 30 NME 0.0976 **** +@BOND + 1 5 6 1 + 2 5 7 1 + 3 2 3 1 + 4 2 4 1 + 5 2 5 1 + 6 1 2 1 + 7 15 16 1 + 8 15 17 1 + 9 11 12 1 + 10 11 13 1 + 11 11 14 1 + 12 9 10 1 + 13 9 11 1 + 14 9 15 1 + 15 7 8 1 + 16 7 9 1 + 17 39 40 1 + 18 39 41 1 + 19 36 37 1 + 20 36 38 1 + 21 33 34 1 + 22 33 35 1 + 23 32 33 1 + 24 32 36 1 + 25 30 31 1 + 26 30 32 1 + 27 27 28 1 + 28 27 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1 + 417 392 393 1 + 418 392 394 1 + 419 392 412 1 + 420 390 391 1 + 421 390 392 1 + 422 433 434 1 + 423 433 435 1 + 424 431 432 1 + 425 429 430 1 + 426 429 431 1 + 427 427 428 1 + 428 426 427 1 + 429 426 429 1 + 430 424 425 1 + 431 424 426 1 + 432 422 423 1 + 433 422 424 1 + 434 421 422 1 + 435 421 431 1 + 436 418 419 1 + 437 418 420 1 + 438 418 421 1 + 439 416 417 1 + 440 416 418 1 + 441 416 433 1 + 442 414 415 1 + 443 414 416 1 + 444 449 450 1 + 445 449 451 1 + 446 445 446 1 + 447 445 447 1 + 448 445 448 1 + 449 441 442 1 + 450 441 443 1 + 451 441 444 1 + 452 439 440 1 + 453 439 441 1 + 454 439 445 1 + 455 437 438 1 + 456 437 439 1 + 457 437 449 1 + 458 435 436 1 + 459 435 437 1 + 460 453 454 1 + 461 453 455 1 + 462 453 456 1 + 463 451 452 1 + 464 451 453 1 +@SUBSTRUCTURE + 1 ACE 1 **** 0 **** **** + 2 ALA 7 **** 0 **** **** + 3 ARG 17 **** 0 **** **** + 4 ASH 41 **** 0 **** **** + 5 ASN 54 **** 0 **** **** + 6 ASP 68 **** 0 **** **** + 7 CYM 80 **** 0 **** **** + 8 CYS 90 **** 0 **** **** + 9 CYX 101 **** 0 **** **** + 10 GLH 111 **** 0 **** **** + 11 GLN 127 **** 0 **** **** + 12 GLU 144 **** 0 **** **** + 13 GLY 159 **** 0 **** **** + 14 HID 166 **** 0 **** **** + 15 HIE 183 **** 0 **** **** + 16 HIP 200 **** 0 **** **** + 17 HYP 218 **** 0 **** **** + 18 ILE 233 **** 0 **** **** + 19 LEU 252 **** 0 **** **** + 20 LYN 271 **** 0 **** **** + 21 LYS 292 **** 0 **** **** + 22 MET 314 **** 0 **** **** + 23 PHE 331 **** 0 **** **** + 24 PRO 351 **** 0 **** **** + 25 SER 365 **** 0 **** **** + 26 THR 376 **** 0 **** **** + 27 TRP 390 **** 0 **** **** + 28 TYR 414 **** 0 **** **** + 29 VAL 435 **** 0 **** **** + 30 NME 451 **** 0 **** **** diff --git a/tests/Qpyl/data/all_amino_acids_bad.pdb b/tests/Qpyl/data/all_amino_acids_bad.pdb new file mode 100644 index 0000000..575fbe6 --- /dev/null +++ b/tests/Qpyl/data/all_amino_acids_bad.pdb @@ -0,0 +1,460 @@ +ATOM 3 CH3 ACE 1 2.147 1.398 -15.370 1.00 0.00 C +ATOM 1 HH31 ACE 1 2.135 0.343 -15.644 1.00 0.00 H +ATOM 3 HH32 ACE 1 1.710 1.521 -14.379 1.00 0.00 H +ATOM 2 HH33 ACE 1 1.568 1.969 -16.096 1.00 0.00 H +ATOM 5 C ACE 1 3.576 1.944 -15.346 1.00 0.00 C +ATOM 6 O ACE 1 4.528 1.213 -15.616 1.00 0.00 O +ATOM 7 N ALA 2 3.719 3.231 -15.023 1.00 0.00 N +ATOM 8 H ALA 90 2.906 3.791 -14.809 1.00 0.00 H +ATOM 9 CA ALA 2 5.020 3.866 -14.965 1.00 0.00 C +ATOM 10 HA ALA 2 5.641 3.359 -14.226 1.00 0.00 H +ATOM 11 CB ALA 2 5.722 3.803 -16.317 1.00 0.00 C +ATOM 12 HB1 ALA 2 5.117 4.315 -17.065 1.00 0.00 H +ATOM 13 HB2 ALA 2 6.696 4.287 -16.245 1.00 0.00 H +ATOM 14 HB3 ALA 2 5.856 2.761 -16.609 1.00 0.00 H +ATOM 15 C ALA 2 4.898 5.331 -14.573 1.00 0.00 C +ATOM 16 O ALA 2 3.795 5.828 -14.352 1.00 0.00 O +ATOM 17 N ARG 3 6.035 6.025 -14.486 1.00 0.00 N +ATOM 18 H ARG 3 6.918 5.572 -14.678 1.00 0.00 H +ATOM 19 CA ARG 3 6.052 7.427 -14.122 1.00 0.00 C +ATOM 20 HA ARG 3 5.472 7.998 -14.847 1.00 0.00 H +ATOM 21 CB ARG 3 5.448 7.642 -12.738 1.00 0.00 C +ATOM 22 HB2 ARG 3 5.001 6.711 -12.388 1.00 0.00 H +ATOM 23 HB3 ARG 3 6.228 7.954 -12.045 1.00 0.00 H +ATOM 24 CG ARG 3 4.375 8.721 -12.814 1.00 0.00 C +ATOM 25 HG2 ARG 3 4.820 9.653 -13.164 1.00 0.00 H +ATOM 26 HG3 ARG 3 3.593 8.411 -13.507 1.00 0.00 H +ATOM 27 CD ARG 3 3.771 8.937 -11.430 1.00 0.00 C +ATOM 28 HD2 ARG 3 3.325 8.006 -11.080 1.00 0.00 H +ATOM 29 HD3 ARG 3 4.551 9.249 -10.736 1.00 0.00 H +ATOM 30 NE ARG 3 2.723 9.980 -11.466 1.00 0.00 N +ATOM 31 HE ARG 3 2.517 10.429 -12.347 1.00 0.00 H +ATOM 32 CZ ARG 3 2.039 10.359 -10.389 1.00 0.00 C +ATOM 33 NH1 ARG 3 2.254 9.818 -9.193 1.00 0.00 N1+ +ATOM 34 HH11 ARG 3 2.954 9.097 -9.085 1.00 0.00 H +ATOM 35 HH12 ARG 3 1.716 10.129 -8.397 1.00 0.00 H +ATOM 36 NH2 ARG 3 1.119 11.308 -10.534 1.00 0.00 N +ATOM 37 HH21 ARG 3 0.959 11.716 -11.443 1.00 0.00 H +ATOM 38 HH22 ARG 3 0.585 11.614 -9.734 1.00 0.00 H +ATOM 39 C ARG 3 7.473 7.970 -14.098 1.00 0.00 C +ATOM 40 O ARG 3 8.424 7.240 -14.368 1.00 0.00 O +ATOM 41 N ASH 4 7.616 9.258 -13.774 1.00 0.00 N +ATOM 42 H ASH 4 6.804 9.817 -13.561 1.00 0.00 H +ATOM 43 CA ASH 4 8.917 9.893 -13.717 1.00 0.00 C +ATOM 44 HA ASH 4 9.537 9.385 -12.978 1.00 0.00 H +ATOM 45 CB ASH 4 9.619 9.829 -15.069 1.00 0.00 C +ATOM 46 HB2 ASH 4 9.098 9.125 -15.717 1.00 0.00 H +ATOM 47 HB3 ASH 4 9.614 10.817 -15.528 1.00 0.00 H +ATOM 48 CG ASH 4 11.061 9.368 -14.871 1.00 0.00 C +ATOM 49 OD1 ASH 4 11.280 8.127 -14.916 1.00 0.00 O +ATOM 50 OD2 ASH 4 11.931 10.260 -14.678 1.00 0.00 O +ATOM 51 HD2 ASH 4 12.792 9.849 -14.569 1.00 0.00 H +ATOM 52 C ASH 4 8.794 11.357 -13.324 1.00 0.00 C +ATOM 53 O ASH 4 7.692 11.855 -13.103 1.00 0.00 O +ATOM 54 N ASN 5 9.956 12.052 -13.682 1.00 0.00 N +ATOM 55 H ASN 5 10.815 11.598 -13.429 1.00 0.00 H +ATOM 56 CA ASN 5 9.949 13.453 -12.874 1.00 0.00 C +ATOM 57 HA ASN 5 9.370 14.025 -13.599 1.00 0.00 H +ATOM 58 CB ASN 5 9.344 13.668 -11.490 1.00 0.00 C +ATOM 59 HB2 ASN 5 8.764 12.791 -11.206 1.00 0.00 H +ATOM 60 HB3 ASN 5 10.143 13.827 -10.765 1.00 0.00 H +ATOM 61 CG ASN 5 8.427 14.883 -11.476 1.00 0.00 C +ATOM 62 OD1 ASN 5 8.255 15.547 -12.496 1.00 0.00 O +ATOM 63 ND2 ASN 5 7.838 15.173 -10.313 1.00 0.00 N +ATOM 64 HD21 ASN 5 7.220 15.969 -10.249 1.00 0.00 H +ATOM 65 HD22 ASN 5 8.013 14.596 -9.504 1.00 0.00 H +ATOM 66 C ASN 5 11.371 13.997 -12.850 1.00 0.00 C +ATOM 67 O ASN 5 12.322 13.266 -13.119 1.00 0.00 O +ATOM 68 N ASP 6 11.437 15.149 -12.066 1.00 0.00 N +ATOM 69 H ASP 6 10.700 15.844 -12.312 1.00 0.00 H +ATOM 70 CA ASP 6 12.814 15.919 -12.468 1.00 0.00 C +ATOM 71 HA ASP 6 13.435 15.412 -11.729 1.00 0.00 H +ATOM 72 CB ASP 6 13.516 15.856 -13.820 1.00 0.00 C +ATOM 73 HB2 ASP 6 12.969 15.184 -14.483 1.00 0.00 H +ATOM 74 HB3 ASP 6 13.549 16.853 -14.260 1.00 0.00 H +ATOM 75 CG ASP 6 14.939 15.336 -13.632 1.00 0.00 C +ATOM 76 OD1 ASP 6 15.111 14.090 -13.700 1.00 0.00 O +ATOM 77 OD2 ASP 6 15.842 16.189 -13.419 1.00 0.00 O1- +ATOM 78 C ASP 6 12.692 17.384 -12.076 1.00 0.00 C +ATOM 79 O ASP 6 11.589 17.881 -11.855 1.00 0.00 O +ATOM 80 N CYM 7 13.829 18.078 -11.989 1.00 0.00 N +ATOM 81 H CYM 7 14.712 17.625 -12.181 1.00 0.00 H +ATOM 82 CA CYM 7 13.846 19.480 -11.625 1.00 0.00 C +ATOM 83 HA CYM 7 13.266 20.051 -12.351 1.00 0.00 H +ATOM 84 CB CYM 7 13.242 19.695 -10.242 1.00 0.00 C +ATOM 85 HB3 CYM 7 13.816 19.136 -9.503 1.00 0.00 H +ATOM 86 HB2 CYM 7 12.209 19.346 -10.237 1.00 0.00 H +ATOM 87 SG CYM 7 13.196 21.405 -9.653 1.00 0.00 S +ATOM 88 C CYM 7 15.267 20.023 -11.601 1.00 0.00 C +ATOM 89 O CYM 7 16.218 19.292 -11.871 1.00 0.00 O +ATOM 90 N CYS 8 15.372 21.252 -10.983 1.00 0.00 N +ATOM 91 H CYS 8 14.597 21.870 -11.064 1.00 0.00 H +ATOM 92 CA CYS 8 16.711 21.945 -11.220 1.00 0.00 C +ATOM 93 HA CYS 8 17.331 21.438 -10.481 1.00 0.00 H +ATOM 94 CB CYS 8 17.413 21.882 -12.572 1.00 0.00 C +ATOM 95 HB2 CYS 8 17.547 20.841 -12.864 1.00 0.00 H +ATOM 96 HB3 CYS 8 16.809 22.394 -13.320 1.00 0.00 H +ATOM 97 SG CYS 8 19.056 22.639 -12.650 1.00 0.00 S +ATOM 98 HG CYS 8 19.274 22.367 -13.933 1.00 0.00 H +ATOM 99 C CYS 8 16.588 23.410 -10.828 1.00 0.00 C +ATOM 100 O CYS 8 15.486 23.907 -10.606 1.00 0.00 O +ATOM 101 N CYX 9 17.726 24.104 -10.741 1.00 0.00 N +ATOM 102 H CYX 9 18.609 23.651 -10.932 1.00 0.00 H +ATOM 103 CA CYX 9 17.743 25.506 -10.377 1.00 0.00 C +ATOM 104 HA CYX 9 17.164 26.078 -11.102 1.00 0.00 H +ATOM 105 CB CYX 9 17.138 25.721 -8.993 1.00 0.00 C +ATOM 106 HB2 CYX 9 16.106 25.373 -8.989 1.00 0.00 H +ATOM 107 HB3 CYX 9 17.714 25.163 -8.255 1.00 0.00 H +ATOM 108 SG CYX 9 17.093 27.432 -8.404 1.00 0.00 S +ATOM 109 C CYX 9 19.165 26.049 -10.353 1.00 0.00 C +ATOM 110 O CYX 9 20.116 25.319 -10.623 1.00 0.00 O +ATOM 111 N GLH 10 19.110 27.176 -9.593 1.00 0.00 N +ATOM 112 H GLH 10 18.494 27.897 -9.816 1.00 0.00 H +ATOM 113 CA GLH 10 20.609 27.972 -9.972 1.00 0.00 C +ATOM 114 HA GLH 10 21.229 27.465 -9.233 1.00 0.00 H +ATOM 115 CB GLH 10 21.311 27.909 -11.324 1.00 0.00 C +ATOM 116 HB2 GLH 10 20.624 27.512 -12.072 1.00 0.00 H +ATOM 117 HB3 GLH 10 21.626 28.910 -11.617 1.00 0.00 H +ATOM 118 CG GLH 10 22.518 27.010 -11.222 1.00 0.00 C +ATOM 119 HG2 GLH 10 23.206 27.406 -10.474 1.00 0.00 H +ATOM 120 HG3 GLH 10 22.204 26.008 -10.929 1.00 0.00 H +ATOM 121 CD GLH 10 23.222 26.947 -12.575 1.00 0.00 C +ATOM 122 OE1 GLH 10 24.118 27.803 -12.801 1.00 0.00 O +ATOM 123 OE2 GLH 10 22.856 26.042 -13.374 1.00 0.00 O +ATOM 124 HE2 GLH 10 23.366 26.104 -14.184 1.00 0.00 H +ATOM 125 C GLH 10 20.485 29.437 -9.579 1.00 0.00 C +ATOM 126 O GLH 10 19.383 29.934 -9.358 1.00 0.00 O +ATOM 127 N GLN 11 21.623 30.130 -9.493 1.00 0.00 N +ATOM 128 H GLN 11 22.505 29.678 -9.684 1.00 0.00 H +ATOM 129 CA GLN 11 21.639 31.533 -9.128 1.00 0.00 C +ATOM 130 HA GLN 11 21.061 32.104 -9.854 1.00 0.00 H +ATOM 131 CB GLN 11 21.036 31.748 -7.745 1.00 0.00 C +ATOM 132 HB2 GLN 11 20.505 30.847 -7.437 1.00 0.00 H +ATOM 133 HB3 GLN 11 21.830 31.962 -7.030 1.00 0.00 H +ATOM 134 CG GLN 11 20.064 32.921 -7.790 1.00 0.00 C +ATOM 135 HG2 GLN 11 20.594 33.821 -8.098 1.00 0.00 H +ATOM 136 HG3 GLN 11 19.269 32.706 -8.505 1.00 0.00 H +ATOM 137 CD GLN 11 19.438 33.167 -6.426 1.00 0.00 C +ATOM 138 OE1 GLN 11 19.737 32.463 -5.466 1.00 0.00 O +ATOM 139 NE2 GLN 11 18.565 34.175 -6.341 1.00 0.00 N +ATOM 140 HE21 GLN 11 18.121 34.382 -5.458 1.00 0.00 H +ATOM 141 HE22 GLN 11 18.353 34.725 -7.161 1.00 0.00 H +ATOM 142 C GLN 11 23.061 32.076 -9.105 1.00 0.00 C +ATOM 143 O GLN 11 24.013 31.345 -9.374 1.00 0.00 O +ATOM 144 N GLU 12 23.254 33.380 -9.323 1.00 0.00 N +ATOM 145 H GLU 12 22.391 33.923 -8.567 1.00 0.00 H +ATOM 146 CA GLU 12 24.505 33.998 -8.723 1.00 0.00 C +ATOM 147 HA GLU 12 25.126 33.491 -7.984 1.00 0.00 H +ATOM 148 CB GLU 12 25.207 33.935 -10.075 1.00 0.00 C +ATOM 149 HB2 GLU 12 24.689 33.227 -10.721 1.00 0.00 H +ATOM 150 HB3 GLU 12 25.197 34.922 -10.537 1.00 0.00 H +ATOM 151 CG GLU 12 26.636 33.485 -9.881 1.00 0.00 C +ATOM 152 HG2 GLU 12 27.154 34.193 -9.235 1.00 0.00 H +ATOM 153 HG3 GLU 12 26.647 32.497 -9.419 1.00 0.00 H +ATOM 154 CD GLU 12 27.339 33.422 -11.235 1.00 0.00 C +ATOM 155 OE1 GLU 12 27.924 34.467 -11.628 1.00 0.00 O +ATOM 156 OE2 GLU 12 27.284 32.331 -11.861 1.00 0.00 O1- +ATOM 157 C GLU 12 24.383 35.463 -8.331 1.00 0.00 C +ATOM 158 O GLU 12 23.281 35.960 -8.110 1.00 0.00 O +ATOM 159 N GLY 13 25.520 36.157 -8.244 1.00 0.00 N +ATOM 160 H GLY 13 26.403 35.704 -8.436 1.00 0.00 H +ATOM 161 CA GLY 13 25.537 37.559 -7.880 1.00 0.00 C +ATOM 162 HA2 GLY 13 24.958 38.131 -8.606 1.00 0.00 H +ATOM 163 HA3 GLY 13 25.100 37.683 -6.889 1.00 0.00 H +ATOM 164 C GLY 13 26.965 38.085 -7.861 1.00 0.00 C +ATOM 165 O GLY 13 27.906 37.344 -8.133 1.00 0.00 O +ATOM 166 N HID 14 27.124 39.372 -7.539 1.00 0.00 N +ATOM 167 H HID 14 26.319 39.941 -7.324 1.00 0.00 H +ATOM 168 CA HID 14 28.432 39.991 -7.486 1.00 0.00 C +ATOM 169 HA HID 14 29.049 39.477 -6.749 1.00 0.00 H +ATOM 170 CB HID 14 29.130 39.918 -8.840 1.00 0.00 C +ATOM 171 HB2 HID 14 28.553 39.285 -9.514 1.00 0.00 H +ATOM 172 HB3 HID 14 29.208 40.920 -9.263 1.00 0.00 H +ATOM 173 CG HID 14 30.529 39.352 -8.808 1.00 0.00 C +ATOM 174 ND1 HID 14 31.720 39.479 -9.968 1.00 0.00 N +ATOM 175 HD1 HID 14 31.015 39.477 -10.894 1.00 0.00 H +ATOM 176 CE1 HID 14 32.461 38.701 -9.616 1.00 0.00 C +ATOM 177 HE1 HID 14 33.220 38.514 -10.376 1.00 0.00 H +ATOM 178 NE2 HID 14 32.472 38.498 -8.322 1.00 0.00 N +ATOM 179 CD2 HID 14 31.288 38.889 -7.779 1.00 0.00 C +ATOM 180 HD2 HID 14 31.121 38.793 -6.706 1.00 0.00 H +ATOM 181 C HID 14 28.328 41.458 -7.095 1.00 0.00 C +ATOM 182 O HID 14 27.233 41.968 -6.871 1.00 0.00 O +ATOM 183 N HIE 15 29.474 42.138 -7.013 1.00 0.00 N +ATOM 184 H HIE 15 30.351 41.675 -7.206 1.00 0.00 H +ATOM 185 CA HIE 15 29.509 43.541 -6.650 1.00 0.00 C +ATOM 186 HA HIE 15 28.934 44.118 -7.374 1.00 0.00 H +ATOM 187 CB HIE 15 28.911 43.764 -5.265 1.00 0.00 C +ATOM 188 HB2 HIE 15 29.036 44.807 -4.977 1.00 0.00 H +ATOM 189 HB3 HIE 15 27.850 43.516 -5.282 1.00 0.00 H +ATOM 190 CG HIE 15 29.529 42.936 -4.163 1.00 0.00 C +ATOM 191 ND1 HIE 15 29.095 43.023 -2.845 1.00 0.00 N +ATOM 192 CE1 HIE 15 29.818 42.188 -2.122 1.00 0.00 C +ATOM 193 HE1 HIE 15 29.639 42.099 -1.050 1.00 0.00 H +ATOM 194 NE2 HIE 15 30.678 41.582 -2.903 1.00 0.00 N +ATOM 195 HE2 HIE 15 31.351 40.893 -2.599 1.00 0.00 H +ATOM 196 CD2 HIE 15 30.532 42.018 -4.182 1.00 0.00 C +ATOM 197 HD2 HIE 15 31.170 41.619 -4.970 1.00 0.00 H +ATOM 198 C HIE 15 30.936 44.067 -6.631 1.00 0.00 C +ATOM 199 O HIE 15 31.878 43.325 -6.902 1.00 0.00 O +ATOM 200 N HIP 16 31.096 45.352 -6.309 1.00 0.00 N +ATOM 201 H HIP 16 30.290 45.923 -6.093 1.00 0.00 H +ATOM 202 CA HIP 16 32.404 45.973 -6.256 1.00 0.00 C +ATOM 203 HA HIP 16 33.021 45.458 -5.518 1.00 0.00 H +ATOM 204 CB HIP 16 33.101 45.900 -7.610 1.00 0.00 C +ATOM 205 HB2 HIP 16 34.057 46.422 -7.556 1.00 0.00 H +ATOM 206 HB3 HIP 16 33.271 44.857 -7.876 1.00 0.00 H +ATOM 207 CG HIP 16 32.336 46.519 -8.755 1.00 0.00 C +ATOM 208 ND1 HIP 16 32.836 46.533 -10.053 1.00 0.00 N1+ +ATOM 209 HD1 HIP 16 33.721 46.149 -10.352 1.00 0.00 H +ATOM 210 CE1 HIP 16 31.950 47.135 -10.825 1.00 0.00 C +ATOM 211 HE1 HIP 16 32.148 47.254 -11.890 1.00 0.00 H +ATOM 212 NE2 HIP 16 30.927 47.500 -10.094 1.00 0.00 N +ATOM 213 HE2 HIP 16 30.109 47.981 -10.441 1.00 0.00 H +ATOM 214 CD2 HIP 16 31.125 47.135 -8.798 1.00 0.00 C +ATOM 215 HD2 HIP 16 30.368 47.360 -8.047 1.00 0.00 H +ATOM 216 C HIP 16 32.300 47.440 -5.864 1.00 0.00 C +ATOM 217 O HIP 16 31.204 47.950 -5.640 1.00 0.00 O +ATOM 218 N HYP 17 33.446 48.119 -5.782 1.00 0.00 N +ATOM 219 CD HYP 17 34.734 47.493 -6.052 1.00 0.00 C +ATOM 220 HD22 HYP 17 34.899 47.449 -7.129 1.00 0.00 H +ATOM 221 HD23 HYP 17 34.740 46.482 -5.644 1.00 0.00 H +ATOM 222 CG HYP 17 35.708 48.397 -5.356 1.00 0.00 C +ATOM 223 HG HYP 17 36.607 48.486 -5.965 1.00 0.00 H +ATOM 224 OD1 HYP 17 36.056 47.846 -4.061 1.00 0.00 O +ATOM 225 HD1 HYP 17 36.860 47.245 -4.156 1.00 0.00 H +ATOM 226 CB HYP 17 35.007 49.726 -5.207 1.00 0.00 C +ATOM 227 HB2 HYP 17 35.396 50.422 -5.951 1.00 0.00 H +ATOM 228 HB3 HYP 17 35.195 50.120 -4.208 1.00 0.00 H +ATOM 229 CA HYP 17 33.480 49.523 -5.419 1.00 0.00 C +ATOM 230 HA HYP 17 33.066 49.687 -4.423 1.00 0.00 H +ATOM 231 C HYP 17 32.718 50.368 -6.429 1.00 0.00 C +ATOM 232 O HYP 17 32.123 49.837 -7.364 1.00 0.00 O +ATOM 233 N ILE 18 32.737 51.690 -6.239 1.00 0.00 N +ATOM 234 H ILE 18 33.241 52.080 -5.456 1.00 0.00 H +ATOM 235 CA ILE 18 32.050 52.602 -7.132 1.00 0.00 C +ATOM 236 HA ILE 18 32.450 52.494 -8.141 1.00 0.00 H +ATOM 237 CB ILE 18 30.560 52.279 -7.139 1.00 0.00 C +ATOM 238 HB ILE 18 30.236 52.080 -8.161 1.00 0.00 H +ATOM 239 CG2 ILE 18 30.303 51.051 -6.274 1.00 0.00 C +ATOM 240 HG21 ILE 18 30.627 51.249 -5.252 1.00 0.00 H +ATOM 241 HG22 ILE 18 29.238 50.819 -6.278 1.00 0.00 H +ATOM 242 HG23 ILE 18 30.860 50.202 -6.673 1.00 0.00 H +ATOM 243 CG1 ILE 18 29.782 53.466 -6.581 1.00 0.00 C +ATOM 244 HG12 ILE 18 30.106 53.667 -5.559 1.00 0.00 H +ATOM 245 HG13 ILE 18 29.965 54.345 -7.199 1.00 0.00 H +ATOM 246 CD1 ILE 18 28.290 53.144 -6.587 1.00 0.00 C +ATOM 247 HD11 ILE 18 28.106 52.265 -5.969 1.00 0.00 H +ATOM 248 HD12 ILE 18 27.733 53.991 -6.188 1.00 0.00 H +ATOM 249 HD13 ILE 18 27.966 52.944 -7.608 1.00 0.00 H +ATOM 250 C ILE 18 32.234 54.045 -6.688 1.00 0.00 C +ATOM 251 O ILE 18 32.897 54.311 -5.687 1.00 0.00 O +ATOM 252 N LEU 19 31.644 54.981 -7.435 1.00 0.00 N +ATOM 253 H LEU 19 31.109 54.714 -8.250 1.00 0.00 H +ATOM 254 CA LEU 19 31.744 56.392 -7.117 1.00 0.00 C +ATOM 255 HA LEU 19 31.326 56.571 -6.128 1.00 0.00 H +ATOM 256 CB LEU 19 33.197 56.854 -7.125 1.00 0.00 C +ATOM 257 HB2 LEU 19 33.854 55.986 -7.182 1.00 0.00 H +ATOM 258 HB3 LEU 19 33.369 57.497 -7.988 1.00 0.00 H +ATOM 259 CG LEU 19 33.490 57.630 -5.845 1.00 0.00 C +ATOM 260 HG LEU 19 32.833 58.498 -5.787 1.00 0.00 H +ATOM 261 CD1 LEU 19 33.249 56.729 -4.639 1.00 0.00 C +ATOM 262 HD11 LEU 19 33.905 55.860 -4.695 1.00 0.00 H +ATOM 263 HD12 LEU 19 33.458 57.282 -3.723 1.00 0.00 H +ATOM 264 HD13 LEU 19 32.210 56.398 -4.633 1.00 0.00 H +ATOM 265 CD2 LEU 19 34.943 58.092 -5.852 1.00 0.00 C +ATOM 266 HD21 LEU 19 35.116 58.736 -6.715 1.00 0.00 H +ATOM 267 HD22 LEU 19 35.153 58.647 -4.937 1.00 0.00 H +ATOM 268 HD23 LEU 19 35.601 57.225 -5.909 1.00 0.00 H +ATOM 269 C LEU 19 30.982 57.236 -8.128 1.00 0.00 C +ATOM 270 O LEU 19 30.386 56.704 -9.063 1.00 0.00 O +ATOM 271 N LYN 20 31.001 58.557 -7.938 1.00 0.00 N +ATOM 272 H LYN 20 31.505 58.948 -7.154 1.00 0.00 H +ATOM 273 CA LYN 20 30.315 59.469 -8.831 1.00 0.00 C +ATOM 274 HA LYN 20 30.714 59.361 -9.839 1.00 0.00 H +ATOM 275 CB LYN 20 28.817 59.180 -8.866 1.00 0.00 C +ATOM 276 HB2 LYN 20 28.652 58.160 -9.216 1.00 0.00 H +ATOM 277 HB3 LYN 20 28.402 59.292 -7.865 1.00 0.00 H +ATOM 278 CG LYN 20 28.132 60.158 -9.814 1.00 0.00 C +ATOM 279 HG2 LYN 20 28.297 61.178 -9.466 1.00 0.00 H +ATOM 280 HG3 LYN 20 28.548 60.046 -10.815 1.00 0.00 H +ATOM 281 CD LYN 20 26.636 59.868 -9.850 1.00 0.00 C +ATOM 282 HD2 LYN 20 26.471 58.849 -10.198 1.00 0.00 H +ATOM 283 HD3 LYN 20 26.219 59.981 -8.849 1.00 0.00 H +ATOM 284 CE LYN 20 25.951 60.847 -10.797 1.00 0.00 C +ATOM 285 HE2 LYN 20 26.115 61.866 -10.449 1.00 0.00 H +ATOM 286 HE3 LYN 20 26.366 60.734 -11.799 1.00 0.00 H +ATOM 287 NZ LYN 20 24.508 60.567 -10.832 1.00 0.00 N +ATOM 288 HZ2 LYN 20 24.054 61.216 -11.459 1.00 0.00 H +ATOM 289 HZ3 LYN 20 24.356 59.623 -11.155 1.00 0.00 H +ATOM 290 C LYN 20 30.498 60.913 -8.386 1.00 0.00 C +ATOM 291 O LYN 20 31.161 61.178 -7.386 1.00 0.00 O +ATOM 292 N LYS 21 29.908 61.848 -9.134 1.00 0.00 N +ATOM 293 H LYS 21 29.374 61.581 -9.949 1.00 0.00 H +ATOM 294 CA LYS 21 30.008 63.259 -8.816 1.00 0.00 C +ATOM 295 HA LYS 21 29.590 63.438 -7.826 1.00 0.00 H +ATOM 296 CB LYS 21 31.461 63.722 -8.823 1.00 0.00 C +ATOM 297 HB2 LYS 21 32.110 62.882 -9.072 1.00 0.00 H +ATOM 298 HB3 LYS 21 31.588 64.510 -9.565 1.00 0.00 H +ATOM 299 CG LYS 21 31.830 64.258 -7.445 1.00 0.00 C +ATOM 300 HG2 LYS 21 31.183 65.098 -7.195 1.00 0.00 H +ATOM 301 HG3 LYS 21 31.704 63.470 -6.702 1.00 0.00 H +ATOM 302 CD LYS 21 33.283 64.721 -7.452 1.00 0.00 C +ATOM 303 HD2 LYS 21 33.932 63.882 -7.701 1.00 0.00 H +ATOM 304 HD3 LYS 21 33.410 65.510 -8.195 1.00 0.00 H +ATOM 305 CE LYS 21 33.653 65.257 -6.073 1.00 0.00 C +ATOM 306 HE2 LYS 21 33.005 66.098 -5.824 1.00 0.00 H +ATOM 307 HE3 LYS 21 33.527 64.470 -5.331 1.00 0.00 H +ATOM 308 NZ LYS 21 35.054 65.703 -6.080 1.00 0.00 N1+ +ATOM 309 HZ1 LYS 21 35.170 66.434 -6.768 1.00 0.00 H +ATOM 310 HZ2 LYS 21 35.297 66.059 -5.167 1.00 0.00 H +ATOM 311 HZ3 LYS 21 35.655 64.924 -6.311 1.00 0.00 H +ATOM 312 C LYS 21 29.246 64.104 -9.826 1.00 0.00 C +ATOM 313 O LYS 21 28.650 63.572 -10.762 1.00 0.00 O +ATOM 314 N MET 22 29.265 65.424 -9.637 1.00 0.00 N +ATOM 315 H MET 22 29.768 65.815 -8.854 1.00 0.00 H +ATOM 316 CA MET 22 28.578 66.337 -10.529 1.00 0.00 C +ATOM 317 HA MET 22 28.977 66.229 -11.538 1.00 0.00 H +ATOM 318 CB MET 22 27.081 66.047 -10.564 1.00 0.00 C +ATOM 319 HB2 MET 22 26.917 65.028 -10.914 1.00 0.00 H +ATOM 320 HB3 MET 22 26.665 66.160 -9.564 1.00 0.00 H +ATOM 321 CG MET 22 26.397 67.026 -11.513 1.00 0.00 C +ATOM 322 HG2 MET 22 26.561 68.045 -11.165 1.00 0.00 H +ATOM 323 HG3 MET 22 26.812 66.913 -12.514 1.00 0.00 H +ATOM 324 SD MET 22 24.618 66.694 -11.566 1.00 0.00 S +ATOM 325 CE MET 22 24.103 67.951 -12.716 1.00 0.00 C +ATOM 326 HE1 MET 22 24.610 67.802 -13.669 1.00 0.00 H +ATOM 327 HE2 MET 22 23.025 67.889 -12.864 1.00 0.00 H +ATOM 328 HE3 MET 22 24.359 68.934 -12.319 1.00 0.00 H +ATOM 329 C MET 22 28.762 67.781 -10.085 1.00 0.00 C +ATOM 330 O MET 22 29.425 68.046 -9.085 1.00 0.00 O +ATOM 331 N PHE 23 28.172 68.716 -10.833 1.00 0.00 N +ATOM 332 H PHE 23 27.637 68.449 -11.647 1.00 0.00 H +ATOM 333 CA PHE 23 28.272 70.126 -10.515 1.00 0.00 C +ATOM 334 HA PHE 23 27.854 70.307 -9.525 1.00 0.00 H +ATOM 335 CB PHE 23 29.725 70.589 -10.522 1.00 0.00 C +ATOM 336 HB2 PHE 23 29.763 71.664 -10.702 1.00 0.00 H +ATOM 337 HB3 PHE 23 30.182 70.366 -9.558 1.00 0.00 H +ATOM 338 CG PHE 23 30.596 69.944 -11.573 1.00 0.00 C +ATOM 339 CD1 PHE 23 31.949 70.292 -11.671 1.00 0.00 C +ATOM 340 HD1 PHE 23 32.372 71.029 -10.991 1.00 0.00 H +ATOM 341 CE1 PHE 23 32.755 69.694 -12.647 1.00 0.00 C +ATOM 342 HE1 PHE 23 33.808 69.966 -12.725 1.00 0.00 H +ATOM 343 CZ PHE 23 32.210 68.746 -13.523 1.00 0.00 C +ATOM 344 HZ PHE 23 32.839 68.281 -14.282 1.00 0.00 H +ATOM 345 CE2 PHE 23 30.858 68.397 -13.424 1.00 0.00 C +ATOM 346 HE2 PHE 23 30.434 67.660 -14.105 1.00 0.00 H +ATOM 347 CD2 PHE 23 30.052 68.997 -12.448 1.00 0.00 C +ATOM 348 HD2 PHE 23 28.999 68.725 -12.371 1.00 0.00 H +ATOM 349 C PHE 23 27.510 70.971 -11.526 1.00 0.00 C +ATOM 350 O PHE 23 26.914 70.440 -12.460 1.00 0.00 O +ATOM 351 N PRO 24 27.529 72.293 -11.335 1.00 0.00 N +ATOM 352 CD PRO 24 28.243 72.900 -10.219 1.00 0.00 C +ATOM 353 HD2 PRO 24 29.303 72.973 -10.461 1.00 0.00 H +ATOM 354 HD3 PRO 24 28.116 72.285 -9.328 1.00 0.00 H +ATOM 355 CG PRO 24 27.589 74.243 -10.085 1.00 0.00 C +ATOM 356 HG2 PRO 24 28.349 74.985 -9.840 1.00 0.00 H +ATOM 357 HG3 PRO 24 26.840 74.216 -9.293 1.00 0.00 H +ATOM 358 CB PRO 24 26.949 74.530 -11.422 1.00 0.00 C +ATOM 359 HB2 PRO 24 27.562 75.247 -11.967 1.00 0.00 H +ATOM 360 HB3 PRO 24 25.956 74.950 -11.261 1.00 0.00 H +ATOM 361 CA PRO 24 26.842 73.206 -12.229 1.00 0.00 C +ATOM 362 HA PRO 24 25.768 73.012 -12.248 1.00 0.00 H +ATOM 363 C PRO 24 27.398 73.111 -13.643 1.00 0.00 C +ATOM 364 O PRO 24 28.270 72.289 -13.915 1.00 0.00 O +ATOM 365 N SER 25 26.891 73.956 -14.543 1.00 0.00 N +ATOM 366 H SER 25 26.175 74.614 -14.271 1.00 0.00 H +ATOM 367 CA SER 25 27.338 73.965 -15.921 1.00 0.00 C +ATOM 368 HA SER 25 28.404 74.183 -15.957 1.00 0.00 H +ATOM 369 CB SER 25 27.094 72.615 -16.587 1.00 0.00 C +ATOM 370 HB2 SER 25 27.640 71.840 -16.048 1.00 0.00 H +ATOM 371 HB3 SER 25 26.028 72.386 -16.567 1.00 0.00 H +ATOM 372 OG SER 25 27.546 72.662 -17.942 1.00 0.00 O +ATOM 373 HG SER 25 27.392 71.811 -18.361 1.00 0.00 H +ATOM 374 C SER 25 26.599 75.022 -16.730 1.00 0.00 C +ATOM 375 O SER 25 25.747 75.732 -16.198 1.00 0.00 O +ATOM 376 N THR 26 26.926 75.124 -18.020 1.00 0.00 N +ATOM 377 H THR 26 27.633 74.519 -18.412 1.00 0.00 H +ATOM 378 CA THR 26 26.295 76.091 -18.895 1.00 0.00 C +ATOM 379 HA THR 26 25.221 75.904 -18.931 1.00 0.00 H +ATOM 380 CB THR 26 26.525 77.515 -18.399 1.00 0.00 C +ATOM 381 HB THR 26 25.943 77.684 -17.494 1.00 0.00 H +ATOM 382 CG2 THR 26 28.007 77.714 -18.096 1.00 0.00 C +ATOM 383 HG21 THR 26 28.589 77.545 -19.002 1.00 0.00 H +ATOM 384 HG22 THR 26 28.173 78.731 -17.742 1.00 0.00 H +ATOM 385 HG23 THR 26 28.319 77.007 -17.328 1.00 0.00 H +ATOM 386 OG1 THR 26 26.117 78.442 -19.407 1.00 0.00 O +ATOM 387 HG1 THR 26 26.262 79.339 -19.096 1.00 0.00 H +ATOM 388 C THR 26 26.851 75.996 -20.309 1.00 0.00 C +ATOM 389 O THR 26 27.724 75.174 -20.582 1.00 0.00 O +ATOM 390 N TRP 27 26.344 76.842 -21.210 1.00 0.00 N +ATOM 391 H TRP 27 25.628 77.500 -20.937 1.00 0.00 H +ATOM 392 CA TRP 27 26.791 76.850 -22.588 1.00 0.00 C +ATOM 393 HA TRP 27 27.859 77.068 -22.623 1.00 0.00 H +ATOM 394 CB TRP 27 26.547 75.500 -23.253 1.00 0.00 C +ATOM 395 HB2 TRP 27 25.711 74.999 -22.763 1.00 0.00 H +ATOM 396 HB3 TRP 27 26.312 75.650 -24.307 1.00 0.00 H +ATOM 397 CG TRP 27 27.715 74.544 -23.202 1.00 0.00 C +ATOM 398 CD1 TRP 27 27.764 73.303 -23.707 1.00 0.00 C +ATOM 399 HD1 TRP 27 26.895 72.889 -24.219 1.00 0.00 H +ATOM 400 NE1 TRP 27 29.065 72.786 -23.418 1.00 0.00 N +ATOM 401 HE1 TRP 27 29.402 71.868 -23.674 1.00 0.00 H +ATOM 402 CE2 TRP 27 29.750 73.693 -22.768 1.00 0.00 C +ATOM 403 CZ2 TRP 27 31.064 73.605 -22.294 1.00 0.00 C +ATOM 404 HZ2 TRP 27 31.641 72.694 -22.454 1.00 0.00 H +ATOM 405 CH2 TRP 27 31.550 74.727 -21.631 1.00 0.00 C +ATOM 406 HH2 TRP 27 32.565 74.728 -21.235 1.00 0.00 H +ATOM 407 CZ3 TRP 27 30.781 75.824 -21.468 1.00 0.00 C +ATOM 408 HZ3 TRP 27 31.179 76.694 -20.946 1.00 0.00 H +ATOM 409 CE3 TRP 27 29.459 75.890 -21.955 1.00 0.00 C +ATOM 410 HE3 TRP 27 28.868 76.794 -21.804 1.00 0.00 H +ATOM 411 CD2 TRP 27 28.971 74.760 -22.621 1.00 0.00 C +ATOM 412 C TRP 27 26.052 77.907 -23.397 1.00 0.00 C +ATOM 413 O TRP 27 25.201 78.617 -22.865 1.00 0.00 O +TER +ATOM 414 N TYR 28 26.380 78.010 -24.687 1.00 0.00 N +ATOM 415 H TYR 28 27.086 77.404 -25.078 1.00 0.00 H +ATOM 416 CA TYR 28 25.748 78.978 -25.562 1.00 0.00 C +ATOM 417 HA TYR 28 24.675 78.790 -25.596 1.00 0.00 H +ATOM 418 CB TYR 28 25.978 80.401 -25.065 1.00 0.00 C +ATOM 419 HB2 TYR 28 26.613 80.379 -24.180 1.00 0.00 H +ATOM 420 HB3 TYR 28 26.466 80.984 -25.846 1.00 0.00 H +ATOM 421 CG TYR 28 24.652 81.033 -24.718 1.00 0.00 C +ATOM 422 CD1 TYR 28 24.607 82.346 -24.236 1.00 0.00 C +ATOM 423 HD1 TYR 28 25.530 82.914 -24.112 1.00 0.00 H +ATOM 424 CE1 TYR 28 23.378 82.932 -23.915 1.00 0.00 C +ATOM 425 HE1 TYR 28 23.343 83.956 -23.540 1.00 0.00 H +ATOM 426 CZ TYR 28 22.192 82.205 -24.073 1.00 0.00 C +ATOM 427 OH TYR 28 20.998 82.774 -23.760 1.00 0.00 O +ATOM 428 HH TYR 28 21.084 83.675 -23.440 1.00 0.00 H +ATOM 429 CE2 TYR 28 22.237 80.891 -24.555 1.00 0.00 C +ATOM 430 HE2 TYR 28 21.313 80.324 -24.679 1.00 0.00 H +ATOM 431 CD2 TYR 28 23.466 80.305 -24.878 1.00 0.00 C +ATOM 432 HD2 TYR 28 23.502 79.282 -25.252 1.00 0.00 H +ATOM 433 C TYR 28 26.306 78.883 -26.975 1.00 0.00 C +ATOM 434 O TYR 28 27.178 78.061 -27.248 1.00 0.00 O +GAP +ATOM 435 N VAL 29 25.798 79.727 -27.875 1.00 0.00 N +ATOM 436 H VAL 29 25.082 80.385 -27.603 1.00 0.00 H +ATOM 437 CA VAL 29 26.245 79.737 -29.254 1.00 0.00 C +ATOM 438 HA VAL 29 27.312 79.954 -29.289 1.00 0.00 H +ATOM 439 CB VAL 29 26.001 78.385 -29.919 1.00 0.00 C +ATOM 440 HB VAL 29 26.948 77.977 -30.269 1.00 0.00 H +ATOM 441 CG1 VAL 29 25.376 77.428 -28.909 1.00 0.00 C +ATOM 442 HG11 VAL 29 24.428 77.838 -28.559 1.00 0.00 H +ATOM 443 HG12 VAL 29 25.201 76.464 -29.383 1.00 0.00 H +ATOM 444 HG13 VAL 29 26.051 77.300 -28.063 1.00 0.00 H +ATOM 445 CG2 VAL 29 25.056 78.565 -31.100 1.00 0.00 C +ATOM 446 HG21 VAL 29 25.503 79.249 -31.822 1.00 0.00 H +ATOM 447 HG22 VAL 29 24.881 77.600 -31.576 1.00 0.00 H +ATOM 448 HG23 VAL 29 24.108 78.975 -30.751 1.00 0.00 H +ATOM 449 C VAL 29 25.506 80.794 -30.062 1.00 0.00 C +ATOM 450 O VAL 29 24.310 81.004 -29.870 1.00 0.00 O +TER +ATOM 452 N NME 30 26.222 81.460 -30.971 1.00 0.00 N +ATOM 453 H NME 30 27.230 81.397 -30.966 1.00 0.00 H +ATOM 454 CH3 NME 30 25.596 82.284 -31.985 1.00 0.00 C +ATOM 455 HH31 NME 30 24.513 82.250 -31.863 1.00 0.00 H +ATOM 456 HH32 NME 30 25.941 83.312 -31.882 1.00 0.00 H +ATOM 457 HH33 NME 30 25.861 81.909 -32.974 1.00 0.00 H +END diff --git a/tests/Qpyl/data/all_amino_acids_bad2.mol2 b/tests/Qpyl/data/all_amino_acids_bad2.mol2 new file mode 100644 index 0000000..7770854 --- /dev/null +++ b/tests/Qpyl/data/all_amino_acids_bad2.mol2 @@ -0,0 +1,958 @@ +@MOLECULE +default_name + 456 464 30 0 1 +SMALL +USER_CHARGES +@ATOM + 1 HH31 2.135000 0.343000 -15.644000 H 1 ACE 0.1123 **** + 2 CH3 2.147000 1.398000 -15.370000 C 90 ACE -0.3662 **** + 3 HH32 1.710000 1.521000 -14.379000 H 1 ACE 0.1123 **** + 4 HH33 1.568000 1.969000 -16.096000 H 1 ACE 0.1123 **** + 5 C 3.576000 1.944000 -15.346000 C 1 ACE 0.5972 **** + 6 O 4.528000 1.213000 -15.616000 O 1 ACE -0.5679 **** + 7 N 3.719000 3.231000 -15.023000 N 2 ALA -0.4157 **** + 8 H 2.906000 3.791000 -14.809000 H 2 ALA 0.2719 **** + 9 CA 5.020000 3.866000 -14.965000 C 2 ALA 0.0337 **** + 10 HA 5.641000 3.359000 -14.226000 H 2 ALA 0.0823 **** + 11 CB 5.722000 3.803000 -16.317000 C 2 ALA -0.1825 **** + 12 HB1 5.117000 4.315000 -17.065000 H 2 ALA 0.0603 **** + 13 HB2 6.696000 4.287000 -16.245000 H 2 ALA 0.0603 **** + 14 HB3 5.856000 2.761000 -16.609000 H 2 ALA 0.0603 **** + 15 C 4.898000 5.331000 -14.573000 C 2 ALA 0.5973 **** + 16 O 3.795000 5.828000 -14.352000 O 2 ALA -0.5679 **** + 17 N 6.035000 6.025000 -14.486000 N 3 ARG -0.3479 **** + 18 H 6.918000 5.572000 -14.678000 H 3 ARG 0.2747 **** + 19 CA 6.052000 7.427000 -14.122000 C 3 ARG -0.2637 **** + 20 HA 5.472000 7.998000 -14.847000 H 3 ARG 0.1560 **** + 21 CB 5.448000 7.642000 -12.738000 C 3 ARG -0.0007 **** + 22 HB2 5.001000 6.711000 -12.388000 H 3 ARG 0.0327 **** + 23 HB3 6.228000 7.954000 -12.045000 H 3 ARG 0.0327 **** + 24 CG 4.375000 8.721000 -12.814000 C 3 ARG 0.0390 **** + 25 HG2 4.820000 9.653000 -13.164000 H 3 ARG 0.0285 **** + 26 HG3 3.593000 8.411000 -13.507000 H 3 ARG 0.0285 **** + 27 CD 3.771000 8.937000 -11.430000 C 3 ARG 0.0486 **** + 28 HD2 3.325000 8.006000 -11.080000 H 3 ARG 0.0687 **** + 29 HD3 4.551000 9.249000 -10.736000 H 3 ARG 0.0687 **** + 30 NE 2.723000 9.980000 -11.466000 N 3 ARG -0.5295 **** + 31 HE 2.517000 10.429000 -12.347000 H 3 ARG 0.3456 **** + 32 CZ 2.039000 10.359000 -10.389000 C 3 ARG 0.8076 **** + 33 NH1 2.254000 9.818000 -9.193000 N 3 ARG -0.8627 **** + 34 HH11 2.954000 9.097000 -9.085000 H 3 ARG 0.4478 **** + 35 HH12 1.716000 10.129000 -8.397000 H 3 ARG 0.4478 **** + 36 NH2 1.119000 11.308000 -10.534000 N 3 ARG -0.8627 **** + 37 HH21 0.959000 11.716000 -11.443000 H 3 ARG 0.4478 **** + 38 HH22 0.585000 11.614000 -9.734000 H 3 ARG 0.4478 **** + 39 C 7.473000 7.970000 -14.098000 C 3 ARG 0.7341 **** + 40 O 8.424000 7.240000 -14.368000 O 3 ARG -0.5894 **** + 41 N 7.616000 9.258000 -13.774000 N 4 ASH -0.4157 **** + 42 H 6.804000 9.817000 -13.561000 H 4 ASH 0.2719 **** + 43 CA 8.917000 9.893000 -13.717000 C 4 ASH 0.0341 **** + 44 HA 9.537000 9.385000 -12.978000 H 4 ASH 0.0864 **** + 45 CB 9.619000 9.829000 -15.069000 C 4 ASH -0.0316 **** + 46 HB2 9.098000 9.125000 -15.717000 H 4 ASH 0.0488 **** + 47 HB3 9.614000 10.817000 -15.528000 H 4 ASH 0.0488 **** + 48 CG 11.061000 9.368000 -14.871000 C 4 ASH 0.6462 **** + 49 OD1 11.280000 8.127000 -14.916000 O 4 ASH -0.5554 **** + 50 OD2 11.931000 10.260000 -14.678000 O 4 ASH -0.6376 **** + 51 HD2 12.792000 9.849000 -14.569000 H 4 ASH 0.4747 **** + 52 C 8.794000 11.357000 -13.324000 C 4 ASH 0.5973 **** + 53 O 7.692000 11.855000 -13.103000 O 4 ASH -0.5679 **** + 54 N 9.956000 12.052000 -13.682000 N 5 ASN -0.4157 **** + 55 H 10.815000 11.598000 -13.429000 H 5 ASN 0.2719 **** + 56 CA 9.949000 13.453000 -12.874000 C 5 ASN 0.0143 **** + 57 HA 9.370000 14.025000 -13.599000 H 5 ASN 0.1048 **** + 58 CB 9.344000 13.668000 -11.490000 C 5 ASN -0.2041 **** + 59 HB2 8.764000 12.791000 -11.206000 H 5 ASN 0.0797 **** + 60 HB3 10.143000 13.827000 -10.765000 H 5 ASN 0.0797 **** + 61 CG 8.427000 14.883000 -11.476000 C 5 ASN 0.7130 **** + 62 OD1 8.255000 15.547000 -12.496000 O 5 ASN -0.5931 **** + 63 ND2 7.838000 15.173000 -10.313000 N 5 ASN -0.9191 **** + 64 HD21 7.220000 15.969000 -10.249000 H 5 ASN 0.4196 **** + 65 HD22 8.013000 14.596000 -9.504000 H 5 ASN 0.4196 **** + 66 C 11.371000 13.997000 -12.850000 C 5 ASN 0.5973 **** + 67 O 12.322000 13.266000 -13.119000 O 5 ASN -0.5679 **** + 68 N 11.437000 15.149000 -12.066000 N 6 ASP -0.5163 **** + 69 H 10.700000 15.844000 -12.312000 H 6 ASP 0.2936 **** + 70 CA 12.814000 15.919000 -12.468000 C 6 ASP 0.0381 **** + 71 HA 13.435000 15.412000 -11.729000 H 6 ASP 0.0880 **** + 72 CB 13.516000 15.856000 -13.820000 C 6 ASP -0.0303 **** + 73 HB2 12.969000 15.184000 -14.483000 H 6 ASP -0.0122 **** + 74 HB3 13.549000 16.853000 -14.260000 H 6 ASP -0.0122 **** + 75 CG 14.939000 15.336000 -13.632000 C 6 ASP 0.7994 **** + 76 OD1 15.111000 14.090000 -13.700000 O 6 ASP -0.8014 **** + 77 OD2 15.842000 16.189000 -13.419000 O 6 ASP -0.8014 **** + 78 C 12.692000 17.384000 -12.076000 C 6 ASP 0.5366 **** + 79 O 11.589000 17.881000 -11.855000 O 6 ASP -0.5819 **** + 80 N 13.829000 18.078000 -11.989000 N 7 CYM -0.4157 **** + 81 H 14.712000 17.625000 -12.181000 H 7 CYM 0.2719 **** + 82 CA 13.846000 19.480000 -11.625000 C 7 CYM -0.0351 **** + 83 HA 13.266000 20.051000 -12.351000 H 7 CYM 0.0508 **** + 84 CB 13.242000 19.695000 -10.242000 C 7 CYM -0.2413 **** + 85 HB3 13.816000 19.136000 -9.503000 H 7 CYM 0.1122 **** + 86 HB2 12.209000 19.346000 -10.237000 H 7 CYM 0.1122 **** + 87 SG 13.196000 21.405000 -9.653000 S 7 CYM -0.8844 **** + 88 C 15.267000 20.023000 -11.601000 C 7 CYM 0.5973 **** + 89 O 16.218000 19.292000 -11.871000 O 7 CYM -0.5679 **** + 90 N 15.372000 21.252000 -10.983000 N 8 CYS -0.4157 **** + 91 H 14.597000 21.870000 -11.064000 H 8 CYS 0.2719 **** + 92 CA 16.711000 21.945000 -11.220000 C 8 CYS 0.0213 **** + 93 HA 17.331000 21.438000 -10.481000 H 8 CYS 0.1124 **** + 94 CB 17.413000 21.882000 -12.572000 C 8 CYS -0.1231 **** + 95 HB2 17.547000 20.841000 -12.864000 H 8 CYS 0.1112 **** + 96 HB3 16.809000 22.394000 -13.320000 H 8 CYS 0.1112 **** + 97 SG 19.056000 22.639000 -12.650000 S 8 CYS -0.3119 **** + 98 HG 19.274000 22.367000 -13.933000 H 8 CYS 0.1933 **** + 99 C 16.588000 23.410000 -10.828000 C 8 CYS 0.5973 **** +100 O 15.486000 23.907000 -10.606000 O 8 CYS -0.5679 **** +101 N 17.726000 24.104000 -10.741000 N 9 CYX -0.4157 **** +102 H 18.609000 23.651000 -10.932000 H 9 CYX 0.2719 **** +103 CA 17.743000 25.506000 -10.377000 C 9 CYX 0.0429 **** +104 HA 17.164000 26.078000 -11.102000 H 9 CYX 0.0766 **** +105 CB 17.138000 25.721000 -8.993000 C 9 CYX -0.0790 **** +106 HB2 16.106000 25.373000 -8.989000 H 9 CYX 0.0910 **** +107 HB3 17.714000 25.163000 -8.255000 H 9 CYX 0.0910 **** +108 SG 17.093000 27.432000 -8.404000 S 9 CYX -0.1081 **** +109 C 19.165000 26.049000 -10.353000 C 9 CYX 0.5973 **** +110 O 20.116000 25.319000 -10.623000 O 9 CYX -0.5679 **** +111 N 19.110000 27.176000 -9.593000 N 10 GLH -0.4157 **** +112 H 18.494000 27.897000 -9.816000 H 10 GLH 0.2719 **** +113 CA 20.609000 27.972000 -9.972000 C 10 GLH 0.0145 **** +114 HA 21.229000 27.465000 -9.233000 H 10 GLH 0.0779 **** +115 CB 21.311000 27.909000 -11.324000 C 10 GLH -0.0071 **** +116 HB2 20.624000 27.512000 -12.072000 H 10 GLH 0.0256 **** +117 HB3 21.626000 28.910000 -11.617000 H 10 GLH 0.0256 **** +118 CG 22.518000 27.010000 -11.222000 C 10 GLH -0.0174 **** +119 HG2 23.206000 27.406000 -10.474000 H 10 GLH 0.0430 **** +120 HG3 22.204000 26.008000 -10.929000 H 10 GLH 0.0430 **** +121 CD 23.222000 26.947000 -12.575000 C 10 GLH 0.6801 **** +122 OE1 24.118000 27.803000 -12.801000 O 10 GLH -0.5838 **** +123 OE2 22.856000 26.042000 -13.374000 O 10 GLH -0.6511 **** +124 HE2 23.366000 26.104000 -14.184000 H 10 GLH 0.4641 **** +125 C 20.485000 29.437000 -9.579000 C 10 GLH 0.5973 **** +126 O 19.383000 29.934000 -9.358000 O 10 GLH -0.5679 **** +127 N 21.623000 30.130000 -9.493000 N 11 GLN -0.4157 **** +128 H 22.505000 29.678000 -9.684000 H 11 GLN 0.2719 **** +129 CA 21.639000 31.533000 -9.128000 C 11 GLN -0.0031 **** +130 HA 21.061000 32.104000 -9.854000 H 11 GLN 0.0850 **** +131 CB 21.036000 31.748000 -7.745000 C 11 GLN -0.0036 **** +132 HB2 20.505000 30.847000 -7.437000 H 11 GLN 0.0171 **** +133 HB3 21.830000 31.962000 -7.030000 H 11 GLN 0.0171 **** +134 CG 20.064000 32.921000 -7.790000 C 11 GLN -0.0645 **** +135 HG2 20.594000 33.821000 -8.098000 H 11 GLN 0.0352 **** +136 HG3 19.269000 32.706000 -8.505000 H 11 GLN 0.0352 **** +137 CD 19.438000 33.167000 -6.426000 C 11 GLN 0.6951 **** +138 OE1 19.737000 32.463000 -5.466000 O 11 GLN -0.6086 **** +139 NE2 18.565000 34.175000 -6.341000 N 11 GLN -0.9407 **** +140 HE21 18.121000 34.382000 -5.458000 H 11 GLN 0.4251 **** +141 HE22 18.353000 34.725000 -7.161000 H 11 GLN 0.4251 **** +142 C 23.061000 32.076000 -9.105000 C 11 GLN 0.5973 **** +143 O 24.013000 31.345000 -9.374000 O 11 GLN -0.5679 **** +144 N 23.254000 33.380000 -9.323000 N 12 GLU -0.5163 **** +145 H 22.391000 33.923000 -8.567000 H 12 GLU 0.2936 **** +146 CA 24.505000 33.998000 -8.723000 C 12 GLU 0.0397 **** +147 HA 25.126000 33.491000 -7.984000 H 12 GLU 0.1105 **** +148 CB 25.207000 33.935000 -10.075000 C 12 GLU 0.0560 **** +149 HB2 24.689000 33.227000 -10.721000 H 12 GLU -0.0173 **** +150 HB3 25.197000 34.922000 -10.537000 H 12 GLU -0.0173 **** +151 CG 26.636000 33.485000 -9.881000 C 12 GLU 0.0136 **** +152 HG2 27.154000 34.193000 -9.235000 H 12 GLU -0.0425 **** +153 HG3 26.647000 32.497000 -9.419000 H 12 GLU -0.0425 **** +154 CD 27.339000 33.422000 -11.235000 C 12 GLU 0.8054 **** +155 OE1 27.924000 34.467000 -11.628000 O 12 GLU -0.8188 **** +156 OE2 27.284000 32.331000 -11.861000 O 12 GLU -0.8188 **** +157 C 24.383000 35.463000 -8.331000 C 12 GLU 0.5366 **** +158 O 23.281000 35.960000 -8.110000 O 12 GLU -0.5819 **** +159 N 25.520000 36.157000 -8.244000 N 13 GLY -0.4157 **** +160 H 26.403000 35.704000 -8.436000 H 13 GLY 0.2719 **** +161 CA 25.537000 37.559000 -7.880000 C 13 GLY -0.0252 **** +162 HA2 24.958000 38.131000 -8.606000 H 13 GLY 0.0698 **** +163 HA3 25.100000 37.683000 -6.889000 H 13 GLY 0.0698 **** +164 C 26.965000 38.085000 -7.861000 C 13 GLY 0.5973 **** +165 O 27.906000 37.344000 -8.133000 O 13 GLY -0.5679 **** +166 N 27.124000 39.372000 -7.539000 N 14 HID -0.4157 **** +167 H 26.319000 39.941000 -7.324000 H 14 HID 0.2719 **** +168 CA 28.432000 39.991000 -7.486000 C 14 HID 0.0188 **** +169 HA 29.049000 39.477000 -6.749000 H 14 HID 0.0881 **** +170 CB 29.130000 39.918000 -8.840000 C 14 HID -0.0462 **** +171 HB2 28.553000 39.285000 -9.514000 H 14 HID 0.0402 **** +172 HB3 29.208000 40.920000 -9.263000 H 14 HID 0.0402 **** +173 CG 30.529000 39.352000 -8.808000 C 14 HID -0.0266 **** +174 ND1 31.720000 39.479000 -9.968000 N 14 HID -0.3811 **** +175 HD1 31.015000 39.477000 -10.894000 H 14 HID 0.3649 **** +176 CE1 32.461000 38.701000 -9.616000 C 14 HID 0.2057 **** +177 HE1 33.220000 38.514000 -10.376000 H 14 HID 0.1392 **** +178 NE2 32.472000 38.498000 -8.322000 N 14 HID -0.5727 **** +179 CD2 31.288000 38.889000 -7.779000 C 14 HID 0.1292 **** +180 HD2 31.121000 38.793000 -6.706000 H 14 HID 0.1147 **** +181 C 28.328000 41.458000 -7.095000 C 14 HID 0.5973 **** +182 O 27.233000 41.968000 -6.871000 O 14 HID -0.5679 **** +183 N 29.474000 42.138000 -7.013000 N 15 HIE -0.4157 **** +184 H 30.351000 41.675000 -7.206000 H 15 HIE 0.2719 **** +185 CA 29.509000 43.541000 -6.650000 C 15 HIE -0.0581 **** +186 HA 28.934000 44.118000 -7.374000 H 15 HIE 0.1360 **** +187 CB 28.911000 43.764000 -5.265000 C 15 HIE -0.0074 **** +188 HB2 29.036000 44.807000 -4.977000 H 15 HIE 0.0367 **** +189 HB3 27.850000 43.516000 -5.282000 H 15 HIE 0.0367 **** +190 CG 29.529000 42.936000 -4.163000 C 15 HIE 0.1868 **** +191 ND1 29.095000 43.023000 -2.845000 N 15 HIE -0.5432 **** +192 CE1 29.818000 42.188000 -2.122000 C 15 HIE 0.1635 **** +193 HE1 29.639000 42.099000 -1.050000 H 15 HIE 0.1435 **** +194 NE2 30.678000 41.582000 -2.903000 N 15 HIE -0.2795 **** +195 HE2 31.351000 40.893000 -2.599000 H 15 HIE 0.3339 **** +196 CD2 30.532000 42.018000 -4.182000 C 15 HIE -0.2207 **** +197 HD2 31.170000 41.619000 -4.970000 H 15 HIE 0.1862 **** +198 C 30.936000 44.067000 -6.631000 C 15 HIE 0.5973 **** +199 O 31.878000 43.325000 -6.902000 O 15 HIE -0.5679 **** +200 N 31.096000 45.352000 -6.309000 N 16 HIP -0.3479 **** +201 H 30.290000 45.923000 -6.093000 H 16 HIP 0.2747 **** +202 CA 32.404000 45.973000 -6.256000 C 16 HIP -0.1354 **** +203 HA 33.021000 45.458000 -5.518000 H 16 HIP 0.1212 **** +204 CB 33.101000 45.900000 -7.610000 C 16 HIP -0.0414 **** +205 HB2 34.057000 46.422000 -7.556000 H 16 HIP 0.0810 **** +206 HB3 33.271000 44.857000 -7.876000 H 16 HIP 0.0810 **** +207 CG 32.336000 46.519000 -8.755000 C 16 HIP -0.0012 **** +208 ND1 32.836000 46.533000 -10.053000 N 16 HIP -0.1513 **** +209 HD1 33.721000 46.149000 -10.352000 H 16 HIP 0.3866 **** +210 CE1 31.950000 47.135000 -10.825000 C 16 HIP -0.0170 **** +211 HE1 32.148000 47.254000 -11.890000 H 16 HIP 0.2681 **** +212 NE2 30.927000 47.500000 -10.094000 N 16 HIP -0.1718 **** +213 HE2 30.109000 47.981000 -10.441000 H 16 HIP 0.3911 **** +214 CD2 31.125000 47.135000 -8.798000 C 16 HIP -0.1141 **** +215 HD2 30.368000 47.360000 -8.047000 H 16 HIP 0.2317 **** +216 C 32.300000 47.440000 -5.864000 C 16 HIP 0.7341 **** +217 O 31.204000 47.950000 -5.640000 O 16 HIP -0.5894 **** +218 N 33.446000 48.119000 -5.782000 N 17 HYP -0.2548 **** +219 CD 34.734000 47.493000 -6.052000 C 17 HYP 0.0595 **** +220 HD22 34.899000 47.449000 -7.129000 H 17 HYP 0.0700 **** +221 HD23 34.740000 46.482000 -5.644000 H 17 HYP 0.0700 **** +222 CG 35.708000 48.397000 -5.356000 C 17 HYP 0.0400 **** +223 HG 36.607000 48.486000 -5.965000 H 17 HYP 0.0416 **** +224 OD1 36.056000 47.846000 -4.061000 O 17 HYP -0.6134 **** +225 HD1 36.860000 47.245000 -4.156000 H 17 HYP 0.3851 **** +226 CB 35.007000 49.726000 -5.207000 C 17 HYP 0.0203 **** +227 HB2 35.396000 50.422000 -5.951000 H 17 HYP 0.0426 **** +228 HB3 35.195000 50.120000 -4.208000 H 17 HYP 0.0426 **** +229 CA 33.480000 49.523000 -5.419000 C 17 HYP 0.0047 **** +230 HA 33.066000 49.687000 -4.423000 H 17 HYP 0.0770 **** +231 C 32.718000 50.368000 -6.429000 C 17 HYP 0.5896 **** +232 O 32.123000 49.837000 -7.364000 O 17 HYP -0.5748 **** +233 N 32.737000 51.690000 -6.239000 N 18 ILE -0.4157 **** +234 H 33.241000 52.080000 -5.456000 H 18 ILE 0.2719 **** +235 CA 32.050000 52.602000 -7.132000 C 18 ILE -0.0597 **** +236 HA 32.450000 52.494000 -8.141000 H 18 ILE 0.0869 **** +237 CB 30.560000 52.279000 -7.139000 C 18 ILE 0.1303 **** +238 HB 30.236000 52.080000 -8.161000 H 18 ILE 0.0187 **** +239 CG2 30.303000 51.051000 -6.274000 C 18 ILE -0.3204 **** +240 HG21 30.627000 51.249000 -5.252000 H 18 ILE 0.0882 **** +241 HG22 29.238000 50.819000 -6.278000 H 18 ILE 0.0882 **** +242 HG23 30.860000 50.202000 -6.673000 H 18 ILE 0.0882 **** +243 CG1 29.782000 53.466000 -6.581000 C 18 ILE -0.0430 **** +244 HG12 30.106000 53.667000 -5.559000 H 18 ILE 0.0236 **** +245 HG13 29.965000 54.345000 -7.199000 H 18 ILE 0.0236 **** +246 CD1 28.290000 53.144000 -6.587000 C 18 ILE -0.0660 **** +247 HD11 28.106000 52.265000 -5.969000 H 18 ILE 0.0186 **** +248 HD12 27.733000 53.991000 -6.188000 H 18 ILE 0.0186 **** +249 HD13 27.966000 52.944000 -7.608000 H 18 ILE 0.0186 **** +250 C 32.234000 54.045000 -6.688000 C 18 ILE 0.5973 **** +251 O 32.897000 54.311000 -5.687000 O 18 ILE -0.5679 **** +252 N 31.644000 54.981000 -7.435000 N 19 LEU -0.4157 **** +253 H 31.109000 54.714000 -8.250000 H 19 LEU 0.2719 **** +254 CA 31.744000 56.392000 -7.117000 C 19 LEU -0.0518 **** +255 HA 31.326000 56.571000 -6.128000 H 19 LEU 0.0922 **** +256 CB 33.197000 56.854000 -7.125000 C 19 LEU -0.1102 **** +257 HB2 33.854000 55.986000 -7.182000 H 19 LEU 0.0457 **** +258 HB3 33.369000 57.497000 -7.988000 H 19 LEU 0.0457 **** +259 CG 33.490000 57.630000 -5.845000 C 19 LEU 0.3531 **** +260 HG 32.833000 58.498000 -5.787000 H 19 LEU -0.0361 **** +261 CD1 33.249000 56.729000 -4.639000 C 19 LEU -0.4121 **** +262 HD11 33.905000 55.860000 -4.695000 H 19 LEU 0.1000 **** +263 HD12 33.458000 57.282000 -3.723000 H 19 LEU 0.1000 **** +264 HD13 32.210000 56.398000 -4.633000 H 19 LEU 0.1000 **** +265 CD2 34.943000 58.092000 -5.852000 C 19 LEU -0.4121 **** +266 HD21 35.116000 58.736000 -6.715000 H 19 LEU 0.1000 **** +267 HD22 35.153000 58.647000 -4.937000 H 19 LEU 0.1000 **** +268 HD23 35.601000 57.225000 -5.909000 H 19 LEU 0.1000 **** +269 C 30.982000 57.236000 -8.128000 C 19 LEU 0.5973 **** +270 O 30.386000 56.704000 -9.063000 O 19 LEU -0.5679 **** +271 N 31.001000 58.557000 -7.938000 N 20 LYN -0.4157 **** +272 H 31.505000 58.948000 -7.154000 H 20 LYN 0.2719 **** +273 CA 30.315000 59.469000 -8.831000 C 20 LYN -0.0721 **** +274 HA 30.714000 59.361000 -9.839000 H 20 LYN 0.0994 **** +275 CB 28.817000 59.180000 -8.866000 C 20 LYN -0.0484 **** +276 HB2 28.652000 58.160000 -9.216000 H 20 LYN 0.0340 **** +277 HB3 28.402000 59.292000 -7.865000 H 20 LYN 0.0340 **** +278 CG 28.132000 60.158000 -9.814000 C 20 LYN 0.0661 **** +279 HG2 28.297000 61.178000 -9.466000 H 20 LYN 0.0104 **** +280 HG3 28.548000 60.046000 -10.815000 H 20 LYN 0.0104 **** +281 CD 26.636000 59.868000 -9.850000 C 20 LYN -0.0377 **** +282 HD2 26.471000 58.849000 -10.198000 H 20 LYN 0.0115 **** +283 HD3 26.219000 59.981000 -8.849000 H 20 LYN 0.0115 **** +284 CE 25.951000 60.847000 -10.797000 C 20 LYN 0.3260 **** +285 HE2 26.115000 61.866000 -10.449000 H 20 LYN -0.0336 **** +286 HE3 26.366000 60.734000 -11.799000 H 20 LYN -0.0336 **** +287 NZ 24.508000 60.567000 -10.832000 N 20 LYN -1.0358 **** +288 HZ2 24.054000 61.216000 -11.459000 H 20 LYN 0.3860 **** +289 HZ3 24.356000 59.623000 -11.155000 H 20 LYN 0.3860 **** +290 C 30.498000 60.913000 -8.386000 C 20 LYN 0.5973 **** +291 O 31.161000 61.178000 -7.386000 O 20 LYN -0.5679 **** +292 N 29.908000 61.848000 -9.134000 N 21 LYS -0.3479 **** +293 H 29.374000 61.581000 -9.949000 H 21 LYS 0.2747 **** +294 CA 30.008000 63.259000 -8.816000 C 21 LYS -0.2400 **** +295 HA 29.590000 63.438000 -7.826000 H 21 LYS 0.1426 **** +296 CB 31.461000 63.722000 -8.823000 C 21 LYS -0.0094 **** +297 HB2 32.110000 62.882000 -9.072000 H 21 LYS 0.0362 **** +298 HB3 31.588000 64.510000 -9.565000 H 21 LYS 0.0362 **** +299 CG 31.830000 64.258000 -7.445000 C 21 LYS 0.0187 **** +300 HG2 31.183000 65.098000 -7.195000 H 21 LYS 0.0103 **** +301 HG3 31.704000 63.470000 -6.702000 H 21 LYS 0.0103 **** +302 CD 33.283000 64.721000 -7.452000 C 21 LYS -0.0479 **** +303 HD2 33.932000 63.882000 -7.701000 H 21 LYS 0.0621 **** +304 HD3 33.410000 65.510000 -8.195000 H 21 LYS 0.0621 **** +305 CE 33.653000 65.257000 -6.073000 C 21 LYS -0.0143 **** +306 HE2 33.005000 66.098000 -5.824000 H 21 LYS 0.1135 **** +307 HE3 33.527000 64.470000 -5.331000 H 21 LYS 0.1135 **** +308 NZ 35.054000 65.703000 -6.080000 N 21 LYS -0.3854 **** +309 HZ1 35.170000 66.434000 -6.768000 H 21 LYS 0.3400 **** +310 HZ2 35.297000 66.059000 -5.167000 H 21 LYS 0.3400 **** +311 HZ3 35.655000 64.924000 -6.311000 H 21 LYS 0.3400 **** +312 C 29.246000 64.104000 -9.826000 C 21 LYS 0.7341 **** +313 O 28.650000 63.572000 -10.762000 O 21 LYS -0.5894 **** +314 N 29.265000 65.424000 -9.637000 N 22 MET -0.4157 **** +315 H 29.768000 65.815000 -8.854000 H 22 MET 0.2719 **** +316 CA 28.578000 66.337000 -10.529000 C 22 MET -0.0237 **** +317 HA 28.977000 66.229000 -11.538000 H 22 MET 0.0880 **** +318 CB 27.081000 66.047000 -10.564000 C 22 MET 0.0342 **** +319 HB2 26.917000 65.028000 -10.914000 H 22 MET 0.0241 **** +320 HB3 26.665000 66.160000 -9.564000 H 22 MET 0.0241 **** +321 CG 26.397000 67.026000 -11.513000 C 22 MET 0.0018 **** +322 HG2 26.561000 68.045000 -11.165000 H 22 MET 0.0440 **** +323 HG3 26.812000 66.913000 -12.514000 H 22 MET 0.0440 **** +324 SD 24.618000 66.694000 -11.566000 S 22 MET -0.2737 **** +325 CE 24.103000 67.951000 -12.716000 C 22 MET -0.0536 **** +326 HE1 24.610000 67.802000 -13.669000 H 22 MET 0.0684 **** +327 HE2 23.025000 67.889000 -12.864000 H 22 MET 0.0684 **** +328 HE3 24.359000 68.934000 -12.319000 H 22 MET 0.0684 **** +329 C 28.762000 67.781000 -10.085000 C 22 MET 0.5973 **** +330 O 29.425000 68.046000 -9.085000 O 22 MET -0.5679 **** +331 N 28.172000 68.716000 -10.833000 N 23 PHE -0.4157 **** +332 H 27.637000 68.449000 -11.647000 H 23 PHE 0.2719 **** +333 CA 28.272000 70.126000 -10.515000 C 23 PHE -0.0024 **** +334 HA 27.854000 70.307000 -9.525000 H 23 PHE 0.0978 **** +335 CB 29.725000 70.589000 -10.522000 C 23 PHE -0.0343 **** +336 HB2 29.763000 71.664000 -10.702000 H 23 PHE 0.0295 **** +337 HB3 30.182000 70.366000 -9.558000 H 23 PHE 0.0295 **** +338 CG 30.596000 69.944000 -11.573000 C 23 PHE 0.0118 **** +339 CD1 31.949000 70.292000 -11.671000 C 23 PHE -0.1256 **** +340 HD1 32.372000 71.029000 -10.991000 H 23 PHE 0.1330 **** +341 CE1 32.755000 69.694000 -12.647000 C 23 PHE -0.1704 **** +342 HE1 33.808000 69.966000 -12.725000 H 23 PHE 0.1430 **** +343 CZ 32.210000 68.746000 -13.523000 C 23 PHE -0.1072 **** +344 HZ 32.839000 68.281000 -14.282000 H 23 PHE 0.1297 **** +345 CE2 30.858000 68.397000 -13.424000 C 23 PHE -0.1704 **** +346 HE2 30.434000 67.660000 -14.105000 H 23 PHE 0.1430 **** +347 CD2 30.052000 68.997000 -12.448000 C 23 PHE -0.1256 **** +348 HD2 28.999000 68.725000 -12.371000 H 23 PHE 0.1330 **** +349 C 27.510000 70.971000 -11.526000 C 23 PHE 0.5973 **** +350 O 26.914000 70.440000 -12.460000 O 23 PHE -0.5679 **** +351 N 27.529000 72.293000 -11.335000 N 24 PRO -0.2548 **** +352 CD 28.243000 72.900000 -10.219000 C 24 PRO 0.0192 **** +353 HD2 29.303000 72.973000 -10.461000 H 24 PRO 0.0391 **** +354 HD3 28.116000 72.285000 -9.328000 H 24 PRO 0.0391 **** +355 CG 27.589000 74.243000 -10.085000 C 24 PRO 0.0189 **** +356 HG2 28.349000 74.985000 -9.840000 H 24 PRO 0.0213 **** +357 HG3 26.840000 74.216000 -9.293000 H 24 PRO 0.0213 **** +358 CB 26.949000 74.530000 -11.422000 C 24 PRO -0.0070 **** +359 HB2 27.562000 75.247000 -11.967000 H 24 PRO 0.0253 **** +360 HB3 25.956000 74.950000 -11.261000 H 24 PRO 0.0253 **** +361 CA 26.842000 73.206000 -12.229000 C 24 PRO -0.0266 **** +362 HA 25.768000 73.012000 -12.248000 H 24 PRO 0.0641 **** +363 C 27.398000 73.111000 -13.643000 C 24 PRO 0.5896 **** +364 O 28.270000 72.289000 -13.915000 O 24 PRO -0.5748 **** +365 N 26.891000 73.956000 -14.543000 N 25 SER -0.4157 **** +366 H 26.175000 74.614000 -14.271000 H 25 SER 0.2719 **** +367 CA 27.338000 73.965000 -15.921000 C 25 SER -0.0249 **** +368 HA 28.404000 74.183000 -15.957000 H 25 SER 0.0843 **** +369 CB 27.094000 72.615000 -16.587000 C 25 SER 0.2117 **** +370 HB2 27.640000 71.840000 -16.048000 H 25 SER 0.0352 **** +371 HB3 26.028000 72.386000 -16.567000 H 25 SER 0.0352 **** +372 OG 27.546000 72.662000 -17.942000 O 25 SER -0.6546 **** +373 HG 27.392000 71.811000 -18.361000 H 25 SER 0.4275 **** +374 C 26.599000 75.022000 -16.730000 C 25 SER 0.5973 **** +375 O 25.747000 75.732000 -16.198000 O 25 SER -0.5679 **** +376 N 26.926000 75.124000 -18.020000 N 26 THR -0.4157 **** +377 H 27.633000 74.519000 -18.412000 H 26 THR 0.2719 **** +378 CA 26.295000 76.091000 -18.895000 C 26 THR -0.0389 **** +379 HA 25.221000 75.904000 -18.931000 H 26 THR 0.1007 **** +380 CB 26.525000 77.515000 -18.399000 C 26 THR 0.3654 **** +381 HB 25.943000 77.684000 -17.494000 H 26 THR 0.0043 **** +382 CG2 28.007000 77.714000 -18.096000 C 26 THR -0.2438 **** +383 HG21 28.589000 77.545000 -19.002000 H 26 THR 0.0642 **** +384 HG22 28.173000 78.731000 -17.742000 H 26 THR 0.0642 **** +385 HG23 28.319000 77.007000 -17.328000 H 26 THR 0.0642 **** +386 OG1 26.117000 78.442000 -19.407000 O 26 THR -0.6761 **** +387 HG1 26.262000 79.339000 -19.096000 H 26 THR 0.4102 **** +388 C 26.851000 75.996000 -20.309000 C 26 THR 0.5973 **** +389 O 27.724000 75.174000 -20.582000 O 26 THR -0.5679 **** +390 N 26.344000 76.842000 -21.210000 N 27 TRP -0.4157 **** +391 H 25.628000 77.500000 -20.937000 H 27 TRP 0.2719 **** +392 CA 26.791000 76.850000 -22.588000 C 27 TRP -0.0275 **** +393 HA 27.859000 77.068000 -22.623000 H 27 TRP 0.1123 **** +394 CB 26.547000 75.500000 -23.253000 C 27 TRP -0.0050 **** +395 HB2 25.711000 74.999000 -22.763000 H 27 TRP 0.0339 **** +396 HB3 26.312000 75.650000 -24.307000 H 27 TRP 0.0339 **** +397 CG 27.715000 74.544000 -23.202000 C 27 TRP -0.1415 **** +398 CD1 27.764000 73.303000 -23.707000 C 27 TRP -0.1638 **** +399 HD1 26.895000 72.889000 -24.219000 H 27 TRP 0.2062 **** +400 NE1 29.065000 72.786000 -23.418000 N 27 TRP -0.3418 **** +401 HE1 29.402000 71.868000 -23.674000 H 27 TRP 0.3412 **** +402 CE2 29.750000 73.693000 -22.768000 C 27 TRP 0.1380 **** +403 CZ2 31.064000 73.605000 -22.294000 C 27 TRP -0.2601 **** +404 HZ2 31.641000 72.694000 -22.454000 H 27 TRP 0.1572 **** +405 CH2 31.550000 74.727000 -21.631000 C 27 TRP -0.1134 **** +406 HH2 32.565000 74.728000 -21.235000 H 27 TRP 0.1417 **** +407 CZ3 30.781000 75.824000 -21.468000 C 27 TRP -0.1972 **** +408 HZ3 31.179000 76.694000 -20.946000 H 27 TRP 0.1447 **** +409 CE3 29.459000 75.890000 -21.955000 C 27 TRP -0.2387 **** +410 HE3 28.868000 76.794000 -21.804000 H 27 TRP 0.1700 **** +411 CD2 28.971000 74.760000 -22.621000 C 27 TRP 0.1243 **** +412 C 26.052000 77.907000 -23.397000 C 27 TRP 0.5973 **** +413 O 25.201000 78.617000 -22.865000 O 27 TRP -0.5679 **** +414 N 26.380000 78.010000 -24.687000 N 28 TYR -0.4157 **** +415 H 27.086000 77.404000 -25.078000 H 28 TYR 0.2719 **** +416 CA 25.748000 78.978000 -25.562000 C 28 TYR -0.0014 **** +417 HA 24.675000 78.790000 -25.596000 H 28 TYR 0.0876 **** +418 CB 25.978000 80.401000 -25.065000 C 28 TYR -0.0152 **** +419 HB2 26.613000 80.379000 -24.180000 H 28 TYR 0.0295 **** +420 HB3 26.466000 80.984000 -25.846000 H 28 TYR 0.0295 **** +421 CG 24.652000 81.033000 -24.718000 C 28 TYR -0.0011 **** +422 CD1 24.607000 82.346000 -24.236000 C 28 TYR -0.1906 **** +423 HD1 25.530000 82.914000 -24.112000 H 28 TYR 0.1699 **** +424 CE1 23.378000 82.932000 -23.915000 C 28 TYR -0.2341 **** +425 HE1 23.343000 83.956000 -23.540000 H 28 TYR 0.1656 **** +426 CZ 22.192000 82.205000 -24.073000 C 28 TYR 0.3226 **** +427 OH 20.998000 82.774000 -23.760000 O 28 TYR -0.5579 **** +428 HH 21.084000 83.675000 -23.440000 H 28 TYR 0.3992 **** +429 CE2 22.237000 80.891000 -24.555000 C 28 TYR -0.2341 **** +430 HE2 21.313000 80.324000 -24.679000 H 28 TYR 0.1656 **** +431 CD2 23.466000 80.305000 -24.878000 C 28 TYR -0.1906 **** +432 HD2 23.502000 79.282000 -25.252000 H 28 TYR 0.1699 **** +433 C 26.306000 78.883000 -26.975000 C 28 TYR 0.5973 **** +434 O 27.178000 78.061000 -27.248000 O 28 TYR -0.5679 **** +435 N 25.798000 79.727000 -27.875000 N 29 VAL -0.4157 **** +436 H 25.082000 80.385000 -27.603000 H 29 VAL 0.2719 **** +437 CA 26.245000 79.737000 -29.254000 C 29 VAL -0.0875 **** +438 HA 27.312000 79.954000 -29.289000 H 29 VAL 0.0969 **** +439 CB 26.001000 78.385000 -29.919000 C 29 VAL 0.2985 **** +440 HB 26.948000 77.977000 -30.269000 H 29 VAL -0.0297 **** +441 CG1 25.376000 77.428000 -28.909000 C 29 VAL -0.3192 **** +442 HG11 24.428000 77.838000 -28.559000 H 29 VAL 0.0791 **** +443 HG12 25.201000 76.464000 -29.383000 H 29 VAL 0.0791 **** +444 HG13 26.051000 77.300000 -28.063000 H 29 VAL 0.0791 **** +445 CG2 25.056000 78.565000 -31.100000 C 29 VAL -0.3192 **** +446 HG21 25.503000 79.249000 -31.822000 H 29 VAL 0.0791 **** +447 HG22 24.881000 77.600000 -31.576000 H 29 VAL 0.0791 **** +448 HG23 24.108000 78.975000 -30.751000 H 29 VAL 0.0791 **** +449 C 25.506000 80.794000 -30.062000 C 29 VAL 0.5973 **** +450 O 24.310000 81.004000 -29.870000 O 29 VAL -0.5679 **** +451 N 26.222000 81.460000 -30.971000 N 30 NME -0.4157 **** +452 H 27.230000 81.397000 -30.966000 H 30 NME 0.2719 **** +453 CH3 25.596000 82.284000 -31.985000 C 30 NME -0.1490 **** +454 HH31 24.513000 82.250000 -31.863000 H 30 NME 0.0976 **** +455 HH32 25.941000 83.312000 -31.882000 H 30 NME 0.0976 **** +456 HH33 25.861000 81.909000 -32.974000 H 30 NME 0.0976 **** +@BOND + 1 5 6 1 + 2 5 7 1 + 3 2 3 1 + 4 2 4 1 + 5 2 5 1 + 6 1 2 1 + 7 15 16 1 + 8 15 17 1 + 9 11 12 1 + 10 11 13 1 + 11 11 14 1 + 12 9 10 1 + 13 9 11 1 + 14 9 15 1 + 15 7 8 1 + 16 7 9 1 + 17 39 40 1 + 18 39 41 1 + 19 36 37 1 + 20 36 38 1 + 21 33 34 1 + 22 33 35 1 + 23 32 33 1 + 24 32 36 1 + 25 30 31 1 + 26 30 32 1 + 27 27 28 1 + 28 27 29 1 + 29 27 30 1 + 30 24 25 1 + 31 24 26 1 + 32 24 27 1 + 33 21 22 1 + 34 21 23 1 + 35 21 24 1 + 36 19 20 1 + 37 19 21 1 + 38 19 39 1 + 39 17 18 1 + 40 17 19 1 + 41 52 53 1 + 42 52 54 1 + 43 50 51 1 + 44 48 49 1 + 45 48 50 1 + 46 45 46 1 + 47 45 47 1 + 48 45 48 1 + 49 43 44 1 + 50 43 45 1 + 51 43 52 1 + 52 41 42 1 + 53 41 43 1 + 54 66 67 1 + 55 66 68 1 + 56 63 64 1 + 57 63 65 1 + 58 61 62 1 + 59 61 63 1 + 60 58 59 1 + 61 58 60 1 + 62 58 61 1 + 63 56 57 1 + 64 56 58 1 + 65 56 66 1 + 66 54 55 1 + 67 54 56 1 + 68 78 79 1 + 69 78 80 1 + 70 75 76 1 + 71 75 77 1 + 72 72 73 1 + 73 72 74 1 + 74 72 75 1 + 75 70 71 1 + 76 70 72 1 + 77 70 78 1 + 78 68 69 1 + 79 68 70 1 + 80 88 89 1 + 81 88 90 1 + 82 84 85 1 + 83 84 86 1 + 84 84 87 1 + 85 82 83 1 + 86 82 84 1 + 87 82 88 1 + 88 80 81 1 + 89 80 82 1 + 90 99 100 1 + 91 99 101 1 + 92 97 98 1 + 93 94 95 1 + 94 94 96 1 + 95 94 97 1 + 96 92 93 1 + 97 92 94 1 + 98 92 99 1 + 99 90 91 1 + 100 90 92 1 + 101 109 110 1 + 102 109 111 1 + 103 105 106 1 + 104 105 107 1 + 105 105 108 1 + 106 103 104 1 + 107 103 105 1 + 108 103 109 1 + 109 101 102 1 + 110 101 103 1 + 111 125 126 1 + 112 125 127 1 + 113 123 124 1 + 114 121 122 1 + 115 121 123 1 + 116 118 119 1 + 117 118 120 1 + 118 118 121 1 + 119 115 116 1 + 120 115 117 1 + 121 115 118 1 + 122 113 114 1 + 123 113 115 1 + 124 113 125 1 + 125 111 112 1 + 126 111 113 1 + 127 142 143 1 + 128 142 144 1 + 129 139 140 1 + 130 139 141 1 + 131 137 138 1 + 132 137 139 1 + 133 134 135 1 + 134 134 136 1 + 135 134 137 1 + 136 131 132 1 + 137 131 133 1 + 138 131 134 1 + 139 129 130 1 + 140 129 131 1 + 141 129 142 1 + 142 127 128 1 + 143 127 129 1 + 144 157 158 1 + 145 157 159 1 + 146 154 155 1 + 147 154 156 1 + 148 151 152 1 + 149 151 153 1 + 150 151 154 1 + 151 148 149 1 + 152 148 150 1 + 153 148 151 1 + 154 146 147 1 + 155 146 148 1 + 156 146 157 1 + 157 144 145 1 + 158 144 146 1 + 159 164 165 1 + 160 164 166 1 + 161 161 162 1 + 162 161 163 1 + 163 161 164 1 + 164 159 160 1 + 165 159 161 1 + 166 181 182 1 + 167 181 183 1 + 168 179 180 1 + 169 178 179 1 + 170 176 177 1 + 171 176 178 1 + 172 174 175 1 + 173 174 176 1 + 174 173 174 1 + 175 173 179 1 + 176 170 171 1 + 177 170 172 1 + 178 170 173 1 + 179 168 169 1 + 180 168 170 1 + 181 168 181 1 + 182 166 167 1 + 183 166 168 1 + 184 198 199 1 + 185 198 200 1 + 186 196 197 1 + 187 194 195 1 + 188 194 196 1 + 189 192 193 1 + 190 192 194 1 + 191 191 192 1 + 192 190 191 1 + 193 190 196 1 + 194 187 188 1 + 195 187 189 1 + 196 187 190 1 + 197 185 186 1 + 198 185 187 1 + 199 185 198 1 + 200 183 184 1 + 201 183 185 1 + 202 216 217 1 + 203 216 218 1 + 204 214 215 1 + 205 212 213 1 + 206 212 214 1 + 207 210 211 1 + 208 210 212 1 + 209 208 209 1 + 210 208 210 1 + 211 207 208 1 + 212 207 214 1 + 213 204 205 1 + 214 204 206 1 + 215 204 207 1 + 216 202 203 1 + 217 202 204 1 + 218 202 216 1 + 219 200 201 1 + 220 200 202 1 + 221 231 232 1 + 222 231 233 1 + 223 229 230 1 + 224 229 231 1 + 225 226 227 1 + 226 226 228 1 + 227 226 229 1 + 228 224 225 1 + 229 222 223 1 + 230 222 224 1 + 231 222 226 1 + 232 219 220 1 + 233 219 221 1 + 234 219 222 1 + 235 218 219 1 + 236 218 229 1 + 237 250 251 1 + 238 250 252 1 + 239 246 247 1 + 240 246 248 1 + 241 246 249 1 + 242 243 244 1 + 243 243 245 1 + 244 243 246 1 + 245 239 240 1 + 246 239 241 1 + 247 239 242 1 + 248 237 238 1 + 249 237 239 1 + 250 237 243 1 + 251 235 236 1 + 252 235 237 1 + 253 235 250 1 + 254 233 234 1 + 255 233 235 1 + 256 269 270 1 + 257 269 271 1 + 258 265 266 1 + 259 265 267 1 + 260 265 268 1 + 261 261 262 1 + 262 261 263 1 + 263 261 264 1 + 264 259 260 1 + 265 259 261 1 + 266 259 265 1 + 267 256 257 1 + 268 256 258 1 + 269 256 259 1 + 270 254 255 1 + 271 254 256 1 + 272 254 269 1 + 273 252 253 1 + 274 252 254 1 + 275 290 291 1 + 276 290 292 1 + 277 287 288 1 + 278 287 289 1 + 279 284 285 1 + 280 284 286 1 + 281 284 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344 339 340 1 + 345 339 341 1 + 346 338 339 1 + 347 338 347 1 + 348 335 336 1 + 349 335 337 1 + 350 335 338 1 + 351 333 334 1 + 352 333 335 1 + 353 333 349 1 + 354 331 332 1 + 355 331 333 1 + 356 363 364 1 + 357 363 365 1 + 358 361 362 1 + 359 361 363 1 + 360 358 359 1 + 361 358 360 1 + 362 358 361 1 + 363 355 356 1 + 364 355 357 1 + 365 355 358 1 + 366 352 353 1 + 367 352 354 1 + 368 352 355 1 + 369 351 352 1 + 370 351 361 1 + 371 374 375 1 + 372 374 376 1 + 373 372 373 1 + 374 369 370 1 + 375 369 371 1 + 376 369 372 1 + 377 367 368 1 + 378 367 369 1 + 379 367 374 1 + 380 365 366 1 + 381 365 367 1 + 382 388 389 1 + 383 388 390 1 + 384 386 387 1 + 385 382 383 1 + 386 382 384 1 + 387 382 385 1 + 388 380 381 1 + 389 380 382 1 + 390 380 386 1 + 391 378 379 1 + 392 378 380 1 + 393 378 388 1 + 394 376 377 1 + 395 376 378 1 + 396 412 413 1 + 397 412 414 1 + 398 409 410 1 + 399 409 411 1 + 400 407 408 1 + 401 407 409 1 + 402 405 406 1 + 403 405 407 1 + 404 403 404 1 + 405 403 405 1 + 406 402 403 1 + 407 402 411 1 + 408 400 401 1 + 409 400 402 1 + 410 398 399 1 + 411 398 400 1 + 412 397 398 1 + 413 397 411 1 + 414 394 395 1 + 415 394 396 1 + 416 394 397 1 + 417 392 393 1 + 418 392 394 1 + 419 392 412 1 + 420 390 391 1 + 421 390 392 1 + 422 433 434 1 + 423 433 435 1 + 424 431 432 1 + 425 429 430 1 + 426 429 431 1 + 427 427 428 1 + 428 426 427 1 + 429 426 429 1 + 430 424 425 1 + 431 424 426 1 + 432 422 423 1 + 433 422 424 1 + 434 421 422 1 + 435 421 431 1 + 436 418 419 1 + 437 418 420 1 + 438 418 421 1 + 439 416 417 1 + 440 416 418 1 + 441 416 433 1 + 442 414 415 1 + 443 414 416 1 + 444 449 450 1 + 445 449 451 1 + 446 445 446 1 + 447 445 447 1 + 448 445 448 1 + 449 441 442 1 + 450 441 443 1 + 451 441 444 1 + 452 439 440 1 + 453 439 441 1 + 454 439 445 1 + 455 437 438 1 + 456 437 439 1 + 457 437 449 1 + 458 435 436 1 + 459 435 437 1 + 460 453 454 1 + 461 453 455 1 + 462 453 456 1 + 463 451 452 1 + 464 451 453 1 +@SUBSTRUCTURE + 1 ACE 1 **** 0 **** **** + 2 ALA 7 **** 0 **** **** + 3 ARG 17 **** 0 **** **** + 4 ASH 41 **** 0 **** **** + 5 ASN 54 **** 0 **** **** + 6 ASP 68 **** 0 **** **** + 7 CYM 80 **** 0 **** **** + 8 CYS 90 **** 0 **** **** + 9 CYX 101 **** 0 **** **** + 10 GLH 111 **** 0 **** **** + 11 GLN 127 **** 0 **** **** + 12 GLU 144 **** 0 **** **** + 13 GLY 159 **** 0 **** **** + 14 HID 166 **** 0 **** **** + 15 HIE 183 **** 0 **** **** + 16 HIP 200 **** 0 **** **** + 17 HYP 218 **** 0 **** **** + 18 ILE 233 **** 0 **** **** + 19 LEU 252 **** 0 **** **** + 20 LYN 271 **** 0 **** **** + 21 LYS 292 **** 0 **** **** + 22 MET 314 **** 0 **** **** + 23 PHE 331 **** 0 **** **** + 24 PRO 351 **** 0 **** **** + 25 SER 365 **** 0 **** **** + 26 THR 376 **** 0 **** **** + 27 TRP 390 **** 0 **** **** + 28 TYR 414 **** 0 **** **** + 29 VAL 435 **** 0 **** **** + 30 NME 451 **** 0 **** **** diff --git a/tests/Qpyl/data/all_amino_acids_bad2.pdb b/tests/Qpyl/data/all_amino_acids_bad2.pdb new file mode 100644 index 0000000..049f184 --- /dev/null +++ b/tests/Qpyl/data/all_amino_acids_bad2.pdb @@ -0,0 +1,457 @@ +ATOM 1 HH31 ACE 1 2.135 0.343 -15.644 1.00 0.00 H +ATOM 2 CH3 ACE 90 2.147 1.398 -15.370 1.00 0.00 C +ATOM 3 HH32 ACE 1 1.710 1.521 -14.379 1.00 0.00 H +ATOM 4 HH33 ACE 1 1.568 1.969 -16.096 1.00 0.00 H +ATOM 5 C ACE 1 3.576 1.944 -15.346 1.00 0.00 C +ATOM 6 O ACE 1 4.528 1.213 -15.616 1.00 0.00 O +ATOM 7 N ALA 2 3.719 3.231 -15.023 1.00 0.00 N +ATOM 8 H ALA 2 2.906 3.791 -14.809 1.00 0.00 H +ATOM 9 CA ALA 2 5.020 3.866 -14.965 1.00 0.00 C +ATOM 10 HA ALA 2 5.641 3.359 -14.226 1.00 0.00 H +ATOM 11 CB ALA 2 5.722 3.803 -16.317 1.00 0.00 C +ATOM 12 HB1 ALA 2 5.117 4.315 -17.065 1.00 0.00 H +ATOM 13 HB2 ALA 2 6.696 4.287 -16.245 1.00 0.00 H +ATOM 14 HB3 ALA 2 5.856 2.761 -16.609 1.00 0.00 H +ATOM 15 C ALA 2 4.898 5.331 -14.573 1.00 0.00 C +ATOM 16 O ALA 2 3.795 5.828 -14.352 1.00 0.00 O +ATOM 17 N ARG 3 6.035 6.025 -14.486 1.00 0.00 N +ATOM 18 H ARG 3 6.918 5.572 -14.678 1.00 0.00 H +ATOM 19 CA ARG 3 6.052 7.427 -14.122 1.00 0.00 C +ATOM 20 HA ARG 3 5.472 7.998 -14.847 1.00 0.00 H +ATOM 21 CB ARG 3 5.448 7.642 -12.738 1.00 0.00 C +ATOM 22 HB2 ARG 3 5.001 6.711 -12.388 1.00 0.00 H +ATOM 23 HB3 ARG 3 6.228 7.954 -12.045 1.00 0.00 H +ATOM 24 CG ARG 3 4.375 8.721 -12.814 1.00 0.00 C +ATOM 25 HG2 ARG 3 4.820 9.653 -13.164 1.00 0.00 H +ATOM 26 HG3 ARG 3 3.593 8.411 -13.507 1.00 0.00 H +ATOM 27 CD ARG 3 3.771 8.937 -11.430 1.00 0.00 C +ATOM 28 HD2 ARG 3 3.325 8.006 -11.080 1.00 0.00 H +ATOM 29 HD3 ARG 3 4.551 9.249 -10.736 1.00 0.00 H +ATOM 30 NE ARG 3 2.723 9.980 -11.466 1.00 0.00 N +ATOM 31 HE ARG 3 2.517 10.429 -12.347 1.00 0.00 H +ATOM 32 CZ ARG 3 2.039 10.359 -10.389 1.00 0.00 C +ATOM 33 NH1 ARG 3 2.254 9.818 -9.193 1.00 0.00 N1+ +ATOM 34 HH11 ARG 3 2.954 9.097 -9.085 1.00 0.00 H +ATOM 35 HH12 ARG 3 1.716 10.129 -8.397 1.00 0.00 H +ATOM 36 NH2 ARG 3 1.119 11.308 -10.534 1.00 0.00 N +ATOM 37 HH21 ARG 3 0.959 11.716 -11.443 1.00 0.00 H +ATOM 38 HH22 ARG 3 0.585 11.614 -9.734 1.00 0.00 H +ATOM 39 C ARG 3 7.473 7.970 -14.098 1.00 0.00 C +ATOM 40 O ARG 3 8.424 7.240 -14.368 1.00 0.00 O +ATOM 41 N ASH 4 7.616 9.258 -13.774 1.00 0.00 N +ATOM 42 H ASH 4 6.804 9.817 -13.561 1.00 0.00 H +ATOM 43 CA ASH 4 8.917 9.893 -13.717 1.00 0.00 C +ATOM 44 HA ASH 4 9.537 9.385 -12.978 1.00 0.00 H +ATOM 45 CB ASH 4 9.619 9.829 -15.069 1.00 0.00 C +ATOM 46 HB2 ASH 4 9.098 9.125 -15.717 1.00 0.00 H +ATOM 47 HB3 ASH 4 9.614 10.817 -15.528 1.00 0.00 H +ATOM 48 CG ASH 4 11.061 9.368 -14.871 1.00 0.00 C +ATOM 49 OD1 ASH 4 11.280 8.127 -14.916 1.00 0.00 O +ATOM 50 OD2 ASH 4 11.931 10.260 -14.678 1.00 0.00 O +ATOM 51 HD2 ASH 4 12.792 9.849 -14.569 1.00 0.00 H +ATOM 52 C ASH 4 8.794 11.357 -13.324 1.00 0.00 C +ATOM 53 O ASH 4 7.692 11.855 -13.103 1.00 0.00 O +ATOM 54 N ASN 5 9.956 12.052 -13.682 1.00 0.00 N +ATOM 55 H ASN 5 10.815 11.598 -13.429 1.00 0.00 H +ATOM 56 CA ASN 5 9.949 13.453 -12.874 1.00 0.00 C +ATOM 57 HA ASN 5 9.370 14.025 -13.599 1.00 0.00 H +ATOM 58 CB ASN 5 9.344 13.668 -11.490 1.00 0.00 C +ATOM 59 HB2 ASN 5 8.764 12.791 -11.206 1.00 0.00 H +ATOM 60 HB3 ASN 5 10.143 13.827 -10.765 1.00 0.00 H +ATOM 61 CG ASN 5 8.427 14.883 -11.476 1.00 0.00 C +ATOM 62 OD1 ASN 5 8.255 15.547 -12.496 1.00 0.00 O +ATOM 63 ND2 ASN 5 7.838 15.173 -10.313 1.00 0.00 N +ATOM 64 HD21 ASN 5 7.220 15.969 -10.249 1.00 0.00 H +ATOM 65 HD22 ASN 5 8.013 14.596 -9.504 1.00 0.00 H +ATOM 66 C ASN 5 11.371 13.997 -12.850 1.00 0.00 C +ATOM 67 O ASN 5 12.322 13.266 -13.119 1.00 0.00 O +ATOM 68 N ASP 6 11.437 15.149 -12.066 1.00 0.00 N +ATOM 69 H ASP 6 10.700 15.844 -12.312 1.00 0.00 H +ATOM 70 CA ASP 6 12.814 15.919 -12.468 1.00 0.00 C +ATOM 71 HA ASP 6 13.435 15.412 -11.729 1.00 0.00 H +ATOM 72 CB ASP 6 13.516 15.856 -13.820 1.00 0.00 C +ATOM 73 HB2 ASP 6 12.969 15.184 -14.483 1.00 0.00 H +ATOM 74 HB3 ASP 6 13.549 16.853 -14.260 1.00 0.00 H +ATOM 75 CG ASP 6 14.939 15.336 -13.632 1.00 0.00 C +ATOM 76 OD1 ASP 6 15.111 14.090 -13.700 1.00 0.00 O +ATOM 77 OD2 ASP 6 15.842 16.189 -13.419 1.00 0.00 O1- +ATOM 78 C ASP 6 12.692 17.384 -12.076 1.00 0.00 C +ATOM 79 O ASP 6 11.589 17.881 -11.855 1.00 0.00 O +ATOM 80 N CYM 7 13.829 18.078 -11.989 1.00 0.00 N +ATOM 81 H CYM 7 14.712 17.625 -12.181 1.00 0.00 H +ATOM 82 CA CYM 7 13.846 19.480 -11.625 1.00 0.00 C +ATOM 83 HA CYM 7 13.266 20.051 -12.351 1.00 0.00 H +ATOM 84 CB CYM 7 13.242 19.695 -10.242 1.00 0.00 C +ATOM 85 HB3 CYM 7 13.816 19.136 -9.503 1.00 0.00 H +ATOM 86 HB2 CYM 7 12.209 19.346 -10.237 1.00 0.00 H +ATOM 87 SG CYM 7 13.196 21.405 -9.653 1.00 0.00 S +ATOM 88 C CYM 7 15.267 20.023 -11.601 1.00 0.00 C +ATOM 89 O CYM 7 16.218 19.292 -11.871 1.00 0.00 O +ATOM 90 N CYS 8 15.372 21.252 -10.983 1.00 0.00 N +ATOM 91 H CYS 8 14.597 21.870 -11.064 1.00 0.00 H +ATOM 92 CA CYS 8 16.711 21.945 -11.220 1.00 0.00 C +ATOM 93 HA CYS 8 17.331 21.438 -10.481 1.00 0.00 H +ATOM 94 CB CYS 8 17.413 21.882 -12.572 1.00 0.00 C +ATOM 95 HB2 CYS 8 17.547 20.841 -12.864 1.00 0.00 H +ATOM 96 HB3 CYS 8 16.809 22.394 -13.320 1.00 0.00 H +ATOM 97 SG CYS 8 19.056 22.639 -12.650 1.00 0.00 S +ATOM 98 HG CYS 8 19.274 22.367 -13.933 1.00 0.00 H +ATOM 99 C CYS 8 16.588 23.410 -10.828 1.00 0.00 C +ATOM 100 O CYS 8 15.486 23.907 -10.606 1.00 0.00 O +ATOM 101 N CYX 9 17.726 24.104 -10.741 1.00 0.00 N +ATOM 102 H CYX 9 18.609 23.651 -10.932 1.00 0.00 H +ATOM 103 CA CYX 9 17.743 25.506 -10.377 1.00 0.00 C +ATOM 104 HA CYX 9 17.164 26.078 -11.102 1.00 0.00 H +ATOM 105 CB CYX 9 17.138 25.721 -8.993 1.00 0.00 C +ATOM 106 HB2 CYX 9 16.106 25.373 -8.989 1.00 0.00 H +ATOM 107 HB3 CYX 9 17.714 25.163 -8.255 1.00 0.00 H +ATOM 108 SG CYX 9 17.093 27.432 -8.404 1.00 0.00 S +ATOM 109 C CYX 9 19.165 26.049 -10.353 1.00 0.00 C +ATOM 110 O CYX 9 20.116 25.319 -10.623 1.00 0.00 O +ATOM 111 N GLH 10 19.110 27.176 -9.593 1.00 0.00 N +ATOM 112 H GLH 10 18.494 27.897 -9.816 1.00 0.00 H +ATOM 113 CA GLH 10 20.609 27.972 -9.972 1.00 0.00 C +ATOM 114 HA GLH 10 21.229 27.465 -9.233 1.00 0.00 H +ATOM 115 CB GLH 10 21.311 27.909 -11.324 1.00 0.00 C +ATOM 116 HB2 GLH 10 20.624 27.512 -12.072 1.00 0.00 H +ATOM 117 HB3 GLH 10 21.626 28.910 -11.617 1.00 0.00 H +ATOM 118 CG GLH 10 22.518 27.010 -11.222 1.00 0.00 C +ATOM 119 HG2 GLH 10 23.206 27.406 -10.474 1.00 0.00 H +ATOM 120 HG3 GLH 10 22.204 26.008 -10.929 1.00 0.00 H +ATOM 121 CD GLH 10 23.222 26.947 -12.575 1.00 0.00 C +ATOM 122 OE1 GLH 10 24.118 27.803 -12.801 1.00 0.00 O +ATOM 123 OE2 GLH 10 22.856 26.042 -13.374 1.00 0.00 O +ATOM 124 HE2 GLH 10 23.366 26.104 -14.184 1.00 0.00 H +ATOM 125 C GLH 10 20.485 29.437 -9.579 1.00 0.00 C +ATOM 126 O GLH 10 19.383 29.934 -9.358 1.00 0.00 O +ATOM 127 N GLN 11 21.623 30.130 -9.493 1.00 0.00 N +ATOM 128 H GLN 11 22.505 29.678 -9.684 1.00 0.00 H +ATOM 129 CA GLN 11 21.639 31.533 -9.128 1.00 0.00 C +ATOM 130 HA GLN 11 21.061 32.104 -9.854 1.00 0.00 H +ATOM 131 CB GLN 11 21.036 31.748 -7.745 1.00 0.00 C +ATOM 132 HB2 GLN 11 20.505 30.847 -7.437 1.00 0.00 H +ATOM 133 HB3 GLN 11 21.830 31.962 -7.030 1.00 0.00 H +ATOM 134 CG GLN 11 20.064 32.921 -7.790 1.00 0.00 C +ATOM 135 HG2 GLN 11 20.594 33.821 -8.098 1.00 0.00 H +ATOM 136 HG3 GLN 11 19.269 32.706 -8.505 1.00 0.00 H +ATOM 137 CD GLN 11 19.438 33.167 -6.426 1.00 0.00 C +ATOM 138 OE1 GLN 11 19.737 32.463 -5.466 1.00 0.00 O +ATOM 139 NE2 GLN 11 18.565 34.175 -6.341 1.00 0.00 N +ATOM 140 HE21 GLN 11 18.121 34.382 -5.458 1.00 0.00 H +ATOM 141 HE22 GLN 11 18.353 34.725 -7.161 1.00 0.00 H +ATOM 142 C GLN 11 23.061 32.076 -9.105 1.00 0.00 C +ATOM 143 O GLN 11 24.013 31.345 -9.374 1.00 0.00 O +ATOM 144 N GLU 12 23.254 33.380 -9.323 1.00 0.00 N +ATOM 145 H GLU 12 22.391 33.923 -8.567 1.00 0.00 H +ATOM 146 CA GLU 12 24.505 33.998 -8.723 1.00 0.00 C +ATOM 147 HA GLU 12 25.126 33.491 -7.984 1.00 0.00 H +ATOM 148 CB GLU 12 25.207 33.935 -10.075 1.00 0.00 C +ATOM 149 HB2 GLU 12 24.689 33.227 -10.721 1.00 0.00 H +ATOM 150 HB3 GLU 12 25.197 34.922 -10.537 1.00 0.00 H +ATOM 151 CG GLU 12 26.636 33.485 -9.881 1.00 0.00 C +ATOM 152 HG2 GLU 12 27.154 34.193 -9.235 1.00 0.00 H +ATOM 153 HG3 GLU 12 26.647 32.497 -9.419 1.00 0.00 H +ATOM 154 CD GLU 12 27.339 33.422 -11.235 1.00 0.00 C +ATOM 155 OE1 GLU 12 27.924 34.467 -11.628 1.00 0.00 O +ATOM 156 OE2 GLU 12 27.284 32.331 -11.861 1.00 0.00 O1- +ATOM 157 C GLU 12 24.383 35.463 -8.331 1.00 0.00 C +ATOM 158 O GLU 12 23.281 35.960 -8.110 1.00 0.00 O +ATOM 159 N GLY 13 25.520 36.157 -8.244 1.00 0.00 N +ATOM 160 H GLY 13 26.403 35.704 -8.436 1.00 0.00 H +ATOM 161 CA GLY 13 25.537 37.559 -7.880 1.00 0.00 C +ATOM 162 HA2 GLY 13 24.958 38.131 -8.606 1.00 0.00 H +ATOM 163 HA3 GLY 13 25.100 37.683 -6.889 1.00 0.00 H +ATOM 164 C GLY 13 26.965 38.085 -7.861 1.00 0.00 C +ATOM 165 O GLY 13 27.906 37.344 -8.133 1.00 0.00 O +ATOM 166 N HID 14 27.124 39.372 -7.539 1.00 0.00 N +ATOM 167 H HID 14 26.319 39.941 -7.324 1.00 0.00 H +ATOM 168 CA HID 14 28.432 39.991 -7.486 1.00 0.00 C +ATOM 169 HA HID 14 29.049 39.477 -6.749 1.00 0.00 H +ATOM 170 CB HID 14 29.130 39.918 -8.840 1.00 0.00 C +ATOM 171 HB2 HID 14 28.553 39.285 -9.514 1.00 0.00 H +ATOM 172 HB3 HID 14 29.208 40.920 -9.263 1.00 0.00 H +ATOM 173 CG HID 14 30.529 39.352 -8.808 1.00 0.00 C +ATOM 174 ND1 HID 14 31.720 39.479 -9.968 1.00 0.00 N +ATOM 175 HD1 HID 14 31.015 39.477 -10.894 1.00 0.00 H +ATOM 176 CE1 HID 14 32.461 38.701 -9.616 1.00 0.00 C +ATOM 177 HE1 HID 14 33.220 38.514 -10.376 1.00 0.00 H +ATOM 178 NE2 HID 14 32.472 38.498 -8.322 1.00 0.00 N +ATOM 179 CD2 HID 14 31.288 38.889 -7.779 1.00 0.00 C +ATOM 180 HD2 HID 14 31.121 38.793 -6.706 1.00 0.00 H +ATOM 181 C HID 14 28.328 41.458 -7.095 1.00 0.00 C +ATOM 182 O HID 14 27.233 41.968 -6.871 1.00 0.00 O +ATOM 183 N HIE 15 29.474 42.138 -7.013 1.00 0.00 N +ATOM 184 H HIE 15 30.351 41.675 -7.206 1.00 0.00 H +ATOM 185 CA HIE 15 29.509 43.541 -6.650 1.00 0.00 C +ATOM 186 HA HIE 15 28.934 44.118 -7.374 1.00 0.00 H +ATOM 187 CB HIE 15 28.911 43.764 -5.265 1.00 0.00 C +ATOM 188 HB2 HIE 15 29.036 44.807 -4.977 1.00 0.00 H +ATOM 189 HB3 HIE 15 27.850 43.516 -5.282 1.00 0.00 H +ATOM 190 CG HIE 15 29.529 42.936 -4.163 1.00 0.00 C +ATOM 191 ND1 HIE 15 29.095 43.023 -2.845 1.00 0.00 N +ATOM 192 CE1 HIE 15 29.818 42.188 -2.122 1.00 0.00 C +ATOM 193 HE1 HIE 15 29.639 42.099 -1.050 1.00 0.00 H +ATOM 194 NE2 HIE 15 30.678 41.582 -2.903 1.00 0.00 N +ATOM 195 HE2 HIE 15 31.351 40.893 -2.599 1.00 0.00 H +ATOM 196 CD2 HIE 15 30.532 42.018 -4.182 1.00 0.00 C +ATOM 197 HD2 HIE 15 31.170 41.619 -4.970 1.00 0.00 H +ATOM 198 C HIE 15 30.936 44.067 -6.631 1.00 0.00 C +ATOM 199 O HIE 15 31.878 43.325 -6.902 1.00 0.00 O +ATOM 200 N HIP 16 31.096 45.352 -6.309 1.00 0.00 N +ATOM 201 H HIP 16 30.290 45.923 -6.093 1.00 0.00 H +ATOM 202 CA HIP 16 32.404 45.973 -6.256 1.00 0.00 C +ATOM 203 HA HIP 16 33.021 45.458 -5.518 1.00 0.00 H +ATOM 204 CB HIP 16 33.101 45.900 -7.610 1.00 0.00 C +ATOM 205 HB2 HIP 16 34.057 46.422 -7.556 1.00 0.00 H +ATOM 206 HB3 HIP 16 33.271 44.857 -7.876 1.00 0.00 H +ATOM 207 CG HIP 16 32.336 46.519 -8.755 1.00 0.00 C +ATOM 208 ND1 HIP 16 32.836 46.533 -10.053 1.00 0.00 N1+ +ATOM 209 HD1 HIP 16 33.721 46.149 -10.352 1.00 0.00 H +ATOM 210 CE1 HIP 16 31.950 47.135 -10.825 1.00 0.00 C +ATOM 211 HE1 HIP 16 32.148 47.254 -11.890 1.00 0.00 H +ATOM 212 NE2 HIP 16 30.927 47.500 -10.094 1.00 0.00 N +ATOM 213 HE2 HIP 16 30.109 47.981 -10.441 1.00 0.00 H +ATOM 214 CD2 HIP 16 31.125 47.135 -8.798 1.00 0.00 C +ATOM 215 HD2 HIP 16 30.368 47.360 -8.047 1.00 0.00 H +ATOM 216 C HIP 16 32.300 47.440 -5.864 1.00 0.00 C +ATOM 217 O HIP 16 31.204 47.950 -5.640 1.00 0.00 O +ATOM 218 N HYP 17 33.446 48.119 -5.782 1.00 0.00 N +ATOM 219 CD HYP 17 34.734 47.493 -6.052 1.00 0.00 C +ATOM 220 HD22 HYP 17 34.899 47.449 -7.129 1.00 0.00 H +ATOM 221 HD23 HYP 17 34.740 46.482 -5.644 1.00 0.00 H +ATOM 222 CG HYP 17 35.708 48.397 -5.356 1.00 0.00 C +ATOM 223 HG HYP 17 36.607 48.486 -5.965 1.00 0.00 H +ATOM 224 OD1 HYP 17 36.056 47.846 -4.061 1.00 0.00 O +ATOM 225 HD1 HYP 17 36.860 47.245 -4.156 1.00 0.00 H +ATOM 226 CB HYP 17 35.007 49.726 -5.207 1.00 0.00 C +ATOM 227 HB2 HYP 17 35.396 50.422 -5.951 1.00 0.00 H +ATOM 228 HB3 HYP 17 35.195 50.120 -4.208 1.00 0.00 H +ATOM 229 CA HYP 17 33.480 49.523 -5.419 1.00 0.00 C +ATOM 230 HA HYP 17 33.066 49.687 -4.423 1.00 0.00 H +ATOM 231 C HYP 17 32.718 50.368 -6.429 1.00 0.00 C +ATOM 232 O HYP 17 32.123 49.837 -7.364 1.00 0.00 O +ATOM 233 N ILE 18 32.737 51.690 -6.239 1.00 0.00 N +ATOM 234 H ILE 18 33.241 52.080 -5.456 1.00 0.00 H +ATOM 235 CA ILE 18 32.050 52.602 -7.132 1.00 0.00 C +ATOM 236 HA ILE 18 32.450 52.494 -8.141 1.00 0.00 H +ATOM 237 CB ILE 18 30.560 52.279 -7.139 1.00 0.00 C +ATOM 238 HB ILE 18 30.236 52.080 -8.161 1.00 0.00 H +ATOM 239 CG2 ILE 18 30.303 51.051 -6.274 1.00 0.00 C +ATOM 240 HG21 ILE 18 30.627 51.249 -5.252 1.00 0.00 H +ATOM 241 HG22 ILE 18 29.238 50.819 -6.278 1.00 0.00 H +ATOM 242 HG23 ILE 18 30.860 50.202 -6.673 1.00 0.00 H +ATOM 243 CG1 ILE 18 29.782 53.466 -6.581 1.00 0.00 C +ATOM 244 HG12 ILE 18 30.106 53.667 -5.559 1.00 0.00 H +ATOM 245 HG13 ILE 18 29.965 54.345 -7.199 1.00 0.00 H +ATOM 246 CD1 ILE 18 28.290 53.144 -6.587 1.00 0.00 C +ATOM 247 HD11 ILE 18 28.106 52.265 -5.969 1.00 0.00 H +ATOM 248 HD12 ILE 18 27.733 53.991 -6.188 1.00 0.00 H +ATOM 249 HD13 ILE 18 27.966 52.944 -7.608 1.00 0.00 H +ATOM 250 C ILE 18 32.234 54.045 -6.688 1.00 0.00 C +ATOM 251 O ILE 18 32.897 54.311 -5.687 1.00 0.00 O +ATOM 252 N LEU 19 31.644 54.981 -7.435 1.00 0.00 N +ATOM 253 H LEU 19 31.109 54.714 -8.250 1.00 0.00 H +ATOM 254 CA LEU 19 31.744 56.392 -7.117 1.00 0.00 C +ATOM 255 HA LEU 19 31.326 56.571 -6.128 1.00 0.00 H +ATOM 256 CB LEU 19 33.197 56.854 -7.125 1.00 0.00 C +ATOM 257 HB2 LEU 19 33.854 55.986 -7.182 1.00 0.00 H +ATOM 258 HB3 LEU 19 33.369 57.497 -7.988 1.00 0.00 H +ATOM 259 CG LEU 19 33.490 57.630 -5.845 1.00 0.00 C +ATOM 260 HG LEU 19 32.833 58.498 -5.787 1.00 0.00 H +ATOM 261 CD1 LEU 19 33.249 56.729 -4.639 1.00 0.00 C +ATOM 262 HD11 LEU 19 33.905 55.860 -4.695 1.00 0.00 H +ATOM 263 HD12 LEU 19 33.458 57.282 -3.723 1.00 0.00 H +ATOM 264 HD13 LEU 19 32.210 56.398 -4.633 1.00 0.00 H +ATOM 265 CD2 LEU 19 34.943 58.092 -5.852 1.00 0.00 C +ATOM 266 HD21 LEU 19 35.116 58.736 -6.715 1.00 0.00 H +ATOM 267 HD22 LEU 19 35.153 58.647 -4.937 1.00 0.00 H +ATOM 268 HD23 LEU 19 35.601 57.225 -5.909 1.00 0.00 H +ATOM 269 C LEU 19 30.982 57.236 -8.128 1.00 0.00 C +ATOM 270 O LEU 19 30.386 56.704 -9.063 1.00 0.00 O +ATOM 271 N LYN 20 31.001 58.557 -7.938 1.00 0.00 N +ATOM 272 H LYN 20 31.505 58.948 -7.154 1.00 0.00 H +ATOM 273 CA LYN 20 30.315 59.469 -8.831 1.00 0.00 C +ATOM 274 HA LYN 20 30.714 59.361 -9.839 1.00 0.00 H +ATOM 275 CB LYN 20 28.817 59.180 -8.866 1.00 0.00 C +ATOM 276 HB2 LYN 20 28.652 58.160 -9.216 1.00 0.00 H +ATOM 277 HB3 LYN 20 28.402 59.292 -7.865 1.00 0.00 H +ATOM 278 CG LYN 20 28.132 60.158 -9.814 1.00 0.00 C +ATOM 279 HG2 LYN 20 28.297 61.178 -9.466 1.00 0.00 H +ATOM 280 HG3 LYN 20 28.548 60.046 -10.815 1.00 0.00 H +ATOM 281 CD LYN 20 26.636 59.868 -9.850 1.00 0.00 C +ATOM 282 HD2 LYN 20 26.471 58.849 -10.198 1.00 0.00 H +ATOM 283 HD3 LYN 20 26.219 59.981 -8.849 1.00 0.00 H +ATOM 284 CE LYN 20 25.951 60.847 -10.797 1.00 0.00 C +ATOM 285 HE2 LYN 20 26.115 61.866 -10.449 1.00 0.00 H +ATOM 286 HE3 LYN 20 26.366 60.734 -11.799 1.00 0.00 H +ATOM 287 NZ LYN 20 24.508 60.567 -10.832 1.00 0.00 N +ATOM 288 HZ2 LYN 20 24.054 61.216 -11.459 1.00 0.00 H +ATOM 289 HZ3 LYN 20 24.356 59.623 -11.155 1.00 0.00 H +ATOM 290 C LYN 20 30.498 60.913 -8.386 1.00 0.00 C +ATOM 291 O LYN 20 31.161 61.178 -7.386 1.00 0.00 O +ATOM 292 N LYS 21 29.908 61.848 -9.134 1.00 0.00 N +ATOM 293 H LYS 21 29.374 61.581 -9.949 1.00 0.00 H +ATOM 294 CA LYS 21 30.008 63.259 -8.816 1.00 0.00 C +ATOM 295 HA LYS 21 29.590 63.438 -7.826 1.00 0.00 H +ATOM 296 CB LYS 21 31.461 63.722 -8.823 1.00 0.00 C +ATOM 297 HB2 LYS 21 32.110 62.882 -9.072 1.00 0.00 H +ATOM 298 HB3 LYS 21 31.588 64.510 -9.565 1.00 0.00 H +ATOM 299 CG LYS 21 31.830 64.258 -7.445 1.00 0.00 C +ATOM 300 HG2 LYS 21 31.183 65.098 -7.195 1.00 0.00 H +ATOM 301 HG3 LYS 21 31.704 63.470 -6.702 1.00 0.00 H +ATOM 302 CD LYS 21 33.283 64.721 -7.452 1.00 0.00 C +ATOM 303 HD2 LYS 21 33.932 63.882 -7.701 1.00 0.00 H +ATOM 304 HD3 LYS 21 33.410 65.510 -8.195 1.00 0.00 H +ATOM 305 CE LYS 21 33.653 65.257 -6.073 1.00 0.00 C +ATOM 306 HE2 LYS 21 33.005 66.098 -5.824 1.00 0.00 H +ATOM 307 HE3 LYS 21 33.527 64.470 -5.331 1.00 0.00 H +ATOM 308 NZ LYS 21 35.054 65.703 -6.080 1.00 0.00 N1+ +ATOM 309 HZ1 LYS 21 35.170 66.434 -6.768 1.00 0.00 H +ATOM 310 HZ2 LYS 21 35.297 66.059 -5.167 1.00 0.00 H +ATOM 311 HZ3 LYS 21 35.655 64.924 -6.311 1.00 0.00 H +ATOM 312 C LYS 21 29.246 64.104 -9.826 1.00 0.00 C +ATOM 313 O LYS 21 28.650 63.572 -10.762 1.00 0.00 O +ATOM 314 N MET 22 29.265 65.424 -9.637 1.00 0.00 N +ATOM 315 H MET 22 29.768 65.815 -8.854 1.00 0.00 H +ATOM 316 CA MET 22 28.578 66.337 -10.529 1.00 0.00 C +ATOM 317 HA MET 22 28.977 66.229 -11.538 1.00 0.00 H +ATOM 318 CB MET 22 27.081 66.047 -10.564 1.00 0.00 C +ATOM 319 HB2 MET 22 26.917 65.028 -10.914 1.00 0.00 H +ATOM 320 HB3 MET 22 26.665 66.160 -9.564 1.00 0.00 H +ATOM 321 CG MET 22 26.397 67.026 -11.513 1.00 0.00 C +ATOM 322 HG2 MET 22 26.561 68.045 -11.165 1.00 0.00 H +ATOM 323 HG3 MET 22 26.812 66.913 -12.514 1.00 0.00 H +ATOM 324 SD MET 22 24.618 66.694 -11.566 1.00 0.00 S +ATOM 325 CE MET 22 24.103 67.951 -12.716 1.00 0.00 C +ATOM 326 HE1 MET 22 24.610 67.802 -13.669 1.00 0.00 H +ATOM 327 HE2 MET 22 23.025 67.889 -12.864 1.00 0.00 H +ATOM 328 HE3 MET 22 24.359 68.934 -12.319 1.00 0.00 H +ATOM 329 C MET 22 28.762 67.781 -10.085 1.00 0.00 C +ATOM 330 O MET 22 29.425 68.046 -9.085 1.00 0.00 O +ATOM 331 N PHE 23 28.172 68.716 -10.833 1.00 0.00 N +ATOM 332 H PHE 23 27.637 68.449 -11.647 1.00 0.00 H +ATOM 333 CA PHE 23 28.272 70.126 -10.515 1.00 0.00 C +ATOM 334 HA PHE 23 27.854 70.307 -9.525 1.00 0.00 H +ATOM 335 CB PHE 23 29.725 70.589 -10.522 1.00 0.00 C +ATOM 336 HB2 PHE 23 29.763 71.664 -10.702 1.00 0.00 H +ATOM 337 HB3 PHE 23 30.182 70.366 -9.558 1.00 0.00 H +ATOM 338 CG PHE 23 30.596 69.944 -11.573 1.00 0.00 C +ATOM 339 CD1 PHE 23 31.949 70.292 -11.671 1.00 0.00 C +ATOM 340 HD1 PHE 23 32.372 71.029 -10.991 1.00 0.00 H +ATOM 341 CE1 PHE 23 32.755 69.694 -12.647 1.00 0.00 C +ATOM 342 HE1 PHE 23 33.808 69.966 -12.725 1.00 0.00 H +ATOM 343 CZ PHE 23 32.210 68.746 -13.523 1.00 0.00 C +ATOM 344 HZ PHE 23 32.839 68.281 -14.282 1.00 0.00 H +ATOM 345 CE2 PHE 23 30.858 68.397 -13.424 1.00 0.00 C +ATOM 346 HE2 PHE 23 30.434 67.660 -14.105 1.00 0.00 H +ATOM 347 CD2 PHE 23 30.052 68.997 -12.448 1.00 0.00 C +ATOM 348 HD2 PHE 23 28.999 68.725 -12.371 1.00 0.00 H +ATOM 349 C PHE 23 27.510 70.971 -11.526 1.00 0.00 C +ATOM 350 O PHE 23 26.914 70.440 -12.460 1.00 0.00 O +ATOM 351 N PRO 24 27.529 72.293 -11.335 1.00 0.00 N +ATOM 352 CD PRO 24 28.243 72.900 -10.219 1.00 0.00 C +ATOM 353 HD2 PRO 24 29.303 72.973 -10.461 1.00 0.00 H +ATOM 354 HD3 PRO 24 28.116 72.285 -9.328 1.00 0.00 H +ATOM 355 CG PRO 24 27.589 74.243 -10.085 1.00 0.00 C +ATOM 356 HG2 PRO 24 28.349 74.985 -9.840 1.00 0.00 H +ATOM 357 HG3 PRO 24 26.840 74.216 -9.293 1.00 0.00 H +ATOM 358 CB PRO 24 26.949 74.530 -11.422 1.00 0.00 C +ATOM 359 HB2 PRO 24 27.562 75.247 -11.967 1.00 0.00 H +ATOM 360 HB3 PRO 24 25.956 74.950 -11.261 1.00 0.00 H +ATOM 361 CA PRO 24 26.842 73.206 -12.229 1.00 0.00 C +ATOM 362 HA PRO 24 25.768 73.012 -12.248 1.00 0.00 H +ATOM 363 C PRO 24 27.398 73.111 -13.643 1.00 0.00 C +ATOM 364 O PRO 24 28.270 72.289 -13.915 1.00 0.00 O +ATOM 365 N SER 25 26.891 73.956 -14.543 1.00 0.00 N +ATOM 366 H SER 25 26.175 74.614 -14.271 1.00 0.00 H +ATOM 367 CA SER 25 27.338 73.965 -15.921 1.00 0.00 C +ATOM 368 HA SER 25 28.404 74.183 -15.957 1.00 0.00 H +ATOM 369 CB SER 25 27.094 72.615 -16.587 1.00 0.00 C +ATOM 370 HB2 SER 25 27.640 71.840 -16.048 1.00 0.00 H +ATOM 371 HB3 SER 25 26.028 72.386 -16.567 1.00 0.00 H +ATOM 372 OG SER 25 27.546 72.662 -17.942 1.00 0.00 O +ATOM 373 HG SER 25 27.392 71.811 -18.361 1.00 0.00 H +ATOM 374 C SER 25 26.599 75.022 -16.730 1.00 0.00 C +ATOM 375 O SER 25 25.747 75.732 -16.198 1.00 0.00 O +ATOM 376 N THR 26 26.926 75.124 -18.020 1.00 0.00 N +ATOM 377 H THR 26 27.633 74.519 -18.412 1.00 0.00 H +ATOM 378 CA THR 26 26.295 76.091 -18.895 1.00 0.00 C +ATOM 379 HA THR 26 25.221 75.904 -18.931 1.00 0.00 H +ATOM 380 CB THR 26 26.525 77.515 -18.399 1.00 0.00 C +ATOM 381 HB THR 26 25.943 77.684 -17.494 1.00 0.00 H +ATOM 382 CG2 THR 26 28.007 77.714 -18.096 1.00 0.00 C +ATOM 383 HG21 THR 26 28.589 77.545 -19.002 1.00 0.00 H +ATOM 384 HG22 THR 26 28.173 78.731 -17.742 1.00 0.00 H +ATOM 385 HG23 THR 26 28.319 77.007 -17.328 1.00 0.00 H +ATOM 386 OG1 THR 26 26.117 78.442 -19.407 1.00 0.00 O +ATOM 387 HG1 THR 26 26.262 79.339 -19.096 1.00 0.00 H +ATOM 388 C THR 26 26.851 75.996 -20.309 1.00 0.00 C +ATOM 389 O THR 26 27.724 75.174 -20.582 1.00 0.00 O +ATOM 390 N TRP 27 26.344 76.842 -21.210 1.00 0.00 N +ATOM 391 H TRP 27 25.628 77.500 -20.937 1.00 0.00 H +ATOM 392 CA TRP 27 26.791 76.850 -22.588 1.00 0.00 C +ATOM 393 HA TRP 27 27.859 77.068 -22.623 1.00 0.00 H +ATOM 394 CB TRP 27 26.547 75.500 -23.253 1.00 0.00 C +ATOM 395 HB2 TRP 27 25.711 74.999 -22.763 1.00 0.00 H +ATOM 396 HB3 TRP 27 26.312 75.650 -24.307 1.00 0.00 H +ATOM 397 CG TRP 27 27.715 74.544 -23.202 1.00 0.00 C +ATOM 398 CD1 TRP 27 27.764 73.303 -23.707 1.00 0.00 C +ATOM 399 HD1 TRP 27 26.895 72.889 -24.219 1.00 0.00 H +ATOM 400 NE1 TRP 27 29.065 72.786 -23.418 1.00 0.00 N +ATOM 401 HE1 TRP 27 29.402 71.868 -23.674 1.00 0.00 H +ATOM 402 CE2 TRP 27 29.750 73.693 -22.768 1.00 0.00 C +ATOM 403 CZ2 TRP 27 31.064 73.605 -22.294 1.00 0.00 C +ATOM 404 HZ2 TRP 27 31.641 72.694 -22.454 1.00 0.00 H +ATOM 405 CH2 TRP 27 31.550 74.727 -21.631 1.00 0.00 C +ATOM 406 HH2 TRP 27 32.565 74.728 -21.235 1.00 0.00 H +ATOM 407 CZ3 TRP 27 30.781 75.824 -21.468 1.00 0.00 C +ATOM 408 HZ3 TRP 27 31.179 76.694 -20.946 1.00 0.00 H +ATOM 409 CE3 TRP 27 29.459 75.890 -21.955 1.00 0.00 C +ATOM 410 HE3 TRP 27 28.868 76.794 -21.804 1.00 0.00 H +ATOM 411 CD2 TRP 27 28.971 74.760 -22.621 1.00 0.00 C +ATOM 412 C TRP 27 26.052 77.907 -23.397 1.00 0.00 C +ATOM 413 O TRP 27 25.201 78.617 -22.865 1.00 0.00 O +ATOM 414 N TYR 28 26.380 78.010 -24.687 1.00 0.00 N +ATOM 415 H TYR 28 27.086 77.404 -25.078 1.00 0.00 H +ATOM 416 CA TYR 28 25.748 78.978 -25.562 1.00 0.00 C +ATOM 417 HA TYR 28 24.675 78.790 -25.596 1.00 0.00 H +ATOM 418 CB TYR 28 25.978 80.401 -25.065 1.00 0.00 C +ATOM 419 HB2 TYR 28 26.613 80.379 -24.180 1.00 0.00 H +ATOM 420 HB3 TYR 28 26.466 80.984 -25.846 1.00 0.00 H +ATOM 421 CG TYR 28 24.652 81.033 -24.718 1.00 0.00 C +ATOM 422 CD1 TYR 28 24.607 82.346 -24.236 1.00 0.00 C +ATOM 423 HD1 TYR 28 25.530 82.914 -24.112 1.00 0.00 H +ATOM 424 CE1 TYR 28 23.378 82.932 -23.915 1.00 0.00 C +ATOM 425 HE1 TYR 28 23.343 83.956 -23.540 1.00 0.00 H +ATOM 426 CZ TYR 28 22.192 82.205 -24.073 1.00 0.00 C +ATOM 427 OH TYR 28 20.998 82.774 -23.760 1.00 0.00 O +ATOM 428 HH TYR 28 21.084 83.675 -23.440 1.00 0.00 H +ATOM 429 CE2 TYR 28 22.237 80.891 -24.555 1.00 0.00 C +ATOM 430 HE2 TYR 28 21.313 80.324 -24.679 1.00 0.00 H +ATOM 431 CD2 TYR 28 23.466 80.305 -24.878 1.00 0.00 C +ATOM 432 HD2 TYR 28 23.502 79.282 -25.252 1.00 0.00 H +ATOM 433 C TYR 28 26.306 78.883 -26.975 1.00 0.00 C +ATOM 434 O TYR 28 27.178 78.061 -27.248 1.00 0.00 O +ATOM 435 N VAL 29 25.798 79.727 -27.875 1.00 0.00 N +ATOM 436 H VAL 29 25.082 80.385 -27.603 1.00 0.00 H +ATOM 437 CA VAL 29 26.245 79.737 -29.254 1.00 0.00 C +ATOM 438 HA VAL 29 27.312 79.954 -29.289 1.00 0.00 H +ATOM 439 CB VAL 29 26.001 78.385 -29.919 1.00 0.00 C +ATOM 440 HB VAL 29 26.948 77.977 -30.269 1.00 0.00 H +ATOM 441 CG1 VAL 29 25.376 77.428 -28.909 1.00 0.00 C +ATOM 442 HG11 VAL 29 24.428 77.838 -28.559 1.00 0.00 H +ATOM 443 HG12 VAL 29 25.201 76.464 -29.383 1.00 0.00 H +ATOM 444 HG13 VAL 29 26.051 77.300 -28.063 1.00 0.00 H +ATOM 445 CG2 VAL 29 25.056 78.565 -31.100 1.00 0.00 C +ATOM 446 HG21 VAL 29 25.503 79.249 -31.822 1.00 0.00 H +ATOM 447 HG22 VAL 29 24.881 77.600 -31.576 1.00 0.00 H +ATOM 448 HG23 VAL 29 24.108 78.975 -30.751 1.00 0.00 H +ATOM 449 C VAL 29 25.506 80.794 -30.062 1.00 0.00 C +ATOM 450 O VAL 29 24.310 81.004 -29.870 1.00 0.00 O +ATOM 451 N NME 30 26.222 81.460 -30.971 1.00 0.00 N +ATOM 452 H NME 30 27.230 81.397 -30.966 1.00 0.00 H +ATOM 453 CH3 NME 30 25.596 82.284 -31.985 1.00 0.00 C +ATOM 454 HH31 NME 30 24.513 82.250 -31.863 1.00 0.00 H +ATOM 455 HH32 NME 30 25.941 83.312 -31.882 1.00 0.00 H +ATOM 456 HH33 NME 30 25.861 81.909 -32.974 1.00 0.00 H +END diff --git a/tests/Qpyl/data/pts_egap.agr b/tests/Qpyl/data/pts_egap.agr new file mode 100644 index 0000000..ee0cf40 --- /dev/null +++ b/tests/Qpyl/data/pts_egap.agr @@ -0,0 +1,113 @@ +# +@type xy +@title "Sampling (total counts): Check for breaks." +@xaxis label "Egap [kcal/mol]" +@yaxis label "Number of points" +@s0 legend "data/qfep.out.1" +@s1 legend "data/qfep.out.2" + +-208.36 13.0 +-199.71 37.0 +-191.06 134.0 +-182.41 363.0 +-173.76 1016.0 +-165.11 1960.0 +-156.46 2725.0 +-147.81 2460.0 +-139.16 2178.0 +-130.51 1869.0 +-121.86 1603.0 +-113.22 1379.0 +-104.57 1243.0 +-95.92 1048.0 +-87.27 896.0 +-78.62 700.0 +-69.97 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0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0, + 0.0 + ], + "xdata": [ + 0.0, + 0.02, + 0.04, + 0.06, + 0.08, + 0.1, + 0.12, + 0.14, + 0.16, + 0.18, + 0.2, + 0.22, + 0.24, + 0.26, + 0.28, + 0.3, + 0.32, + 0.34, + 0.36, + 0.38, + 0.4, + 0.42, + 0.44, + 0.46, + 0.48, + 0.5, + 0.52, + 0.54, + 0.56, + 0.58, + 0.6, + 0.62, + 0.64, + 0.66, + 0.68, + 0.7, + 0.72, + 0.74, + 0.76, + 0.78, + 0.8, + 0.82, + 0.84, + 0.86, + 0.88, + 0.9, + 0.92, + 0.94, + 0.96, + 0.98, + 1.0 + ], + "zdata": null + } + }, + "xlabel": "Lambda (state 2)", + "ylabel": "E2 (Eqrstr) [kcal/mol]" + } +} diff --git a/tests/Qpyl/data/qanalyse/1/qfep.out b/tests/Qpyl/data/qanalyse/1/qfep.out new file mode 100644 index 0000000..7b7dbea --- /dev/null +++ b/tests/Qpyl/data/qanalyse/1/qfep.out @@ -0,0 +1,525 @@ +# Qfep version 5.10.1 , git(modified on 20151002 ) + +--> Number of energy files: # Number of files = 51 +--> No. of states, no. of predefined off-diag elements: # Number of states = 2 +# Number of off-diagonal elements = 0 +--> Give kT & no, of pts to skip & calculation mode: # kT = 0.596 +# Number of data points to skip = 50 +# Only QQ interactions will be considered = 0 +--> Give number of gap-bins: # Number of gap-bins = 51 +--> Give minimum # pts/bin: # Minimum number of points per bin= 10 +--> Give alpha for state 2: # Alpha for state 2 = 2.35 +--> Number of off-diagonal elements:# Number of off-diagonal elements = 1 +# i j A(i,j) mu(i,j) eta(i,j) rxy0(i,j) +--> i, j, A_ij, mu_ij, eta_ij, r_xy0: # 1 2 76.54 0.00 0.00 0.00 +--> linear combination of states defining reaction coord: # Linear combination co-efficients= 1.00 -1.00 + + +# Part 0: Average energies for all states in all files +# file state pts lambda EQtot EQbond EQang EQtor EQimp EQel EQvdW Eel_qq EvdW_qq Eel_qp EvdW_qp Eel_qw EvdW_qw Eqrstr +--> Name of file number 1: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_000_1.000.en 1 949 1.000000 -74.59 -65.90 0.36 0.08 0.00 -9.36 0.09 -7.29 0.18 -2.07 -0.08 0.00 0.00 0.14 +fep_000_1.000.en 2 949 0.000000 100.26 -8.21 85.39 0.74 0.00 -7.28 29.63 -6.54 27.37 -0.75 2.26 0.00 0.00 0.00 +--> Name of file number 2: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_001_0.980.en 1 949 0.980000 -74.76 -65.87 0.27 0.08 0.00 -9.39 0.01 -7.33 0.11 -2.06 -0.10 0.00 0.00 0.16 +fep_001_0.980.en 2 949 0.020000 93.84 -8.27 80.44 0.84 0.00 -7.44 28.28 -6.67 26.17 -0.78 2.11 0.00 0.00 0.00 +--> Name of file number 3: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_002_0.960.en 1 949 0.960000 -74.79 -65.78 0.26 0.08 0.00 -9.48 0.04 -7.47 0.19 -2.01 -0.15 0.00 0.00 0.09 +fep_002_0.960.en 2 949 0.040000 89.85 -9.02 77.95 0.85 0.00 -7.37 27.44 -6.59 25.49 -0.78 1.95 0.00 0.00 0.00 +--> Name of file number 4: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_003_0.940.en 1 949 0.940000 -74.82 -65.74 0.22 0.09 0.00 -9.48 0.05 -7.56 0.23 -1.92 -0.18 0.00 0.00 0.04 +fep_003_0.940.en 2 949 0.060000 84.93 -9.94 74.40 0.98 0.00 -7.25 26.73 -6.52 24.82 -0.73 1.91 0.00 0.00 0.00 +--> Name of file number 5: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_004_0.920.en 1 949 0.920000 -74.73 -65.60 0.20 0.07 0.00 -9.49 0.07 -7.61 0.27 -1.88 -0.21 0.00 0.00 0.02 +fep_004_0.920.en 2 949 0.080000 81.32 -10.69 72.37 1.04 0.00 -7.18 25.79 -6.45 23.97 -0.73 1.81 0.00 0.00 0.00 +--> Name of file number 6: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_005_0.900.en 1 949 0.900000 -74.59 -65.52 0.19 0.07 0.00 -9.46 0.11 -7.62 0.34 -1.84 -0.23 0.00 0.00 0.01 +fep_005_0.900.en 2 949 0.100000 78.43 -11.18 70.55 1.10 0.00 -7.19 25.15 -6.47 23.41 -0.72 1.74 0.00 0.00 0.00 +--> Name of file number 7: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_006_0.880.en 1 949 0.880000 -74.33 -65.33 0.23 0.07 0.00 -9.49 0.19 -7.67 0.45 -1.83 -0.25 0.00 0.00 0.00 +fep_006_0.880.en 2 949 0.120000 75.61 -11.72 68.93 1.08 0.00 -7.24 24.55 -6.49 22.93 -0.75 1.63 0.00 0.00 0.00 +--> Name of file number 8: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_007_0.860.en 1 949 0.860000 -74.02 -65.13 0.26 0.07 0.00 -9.46 0.24 -7.64 0.50 -1.81 -0.26 0.00 0.00 0.00 +fep_007_0.860.en 2 949 0.140000 72.91 -12.09 67.27 1.09 0.00 -7.30 23.93 -6.55 22.37 -0.76 1.57 0.00 0.00 0.00 +--> Name of file number 9: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_008_0.840.en 1 949 0.840000 -73.72 -64.93 0.28 0.09 0.00 -9.48 0.33 -7.68 0.61 -1.81 -0.29 0.00 0.00 0.00 +fep_008_0.840.en 2 949 0.160000 70.11 -12.72 65.77 1.05 0.00 -7.35 23.35 -6.56 21.94 -0.78 1.41 0.00 0.00 0.00 +--> Name of file number 10: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_009_0.820.en 1 949 0.820000 -73.16 -64.64 0.35 0.08 0.00 -9.45 0.49 -7.67 0.78 -1.78 -0.29 0.00 0.00 0.00 +fep_009_0.820.en 2 949 0.180000 67.08 -13.44 64.06 1.08 0.00 -7.36 22.73 -6.58 21.35 -0.79 1.39 0.00 0.00 0.00 +--> Name of file number 11: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_010_0.800.en 1 949 0.800000 -72.61 -64.32 0.42 0.08 0.00 -9.44 0.65 -7.68 0.96 -1.76 -0.30 0.00 0.00 0.00 +fep_010_0.800.en 2 949 0.200000 63.85 -14.57 62.56 1.10 0.00 -7.31 22.07 -6.51 20.72 -0.80 1.35 0.00 0.00 0.00 +--> Name of file number 12: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_011_0.780.en 1 949 0.780000 -71.97 -63.95 0.50 0.09 0.00 -9.44 0.84 -7.71 1.16 -1.74 -0.32 0.00 0.00 0.00 +fep_011_0.780.en 2 949 0.220000 60.50 -15.44 60.75 1.09 0.00 -7.36 21.45 -6.54 20.19 -0.82 1.26 0.00 0.00 0.00 +--> Name of file number 13: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_012_0.760.en 1 949 0.760000 -71.14 -63.49 0.65 0.11 0.00 -9.43 1.02 -7.71 1.36 -1.72 -0.34 0.00 0.00 0.00 +fep_012_0.760.en 2 949 0.240000 57.21 -16.31 59.05 1.07 0.00 -7.40 20.80 -6.57 19.66 -0.84 1.14 0.00 0.00 0.00 +--> Name of file number 14: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_013_0.740.en 1 949 0.740000 -70.12 -63.02 0.84 0.11 0.00 -9.41 1.36 -7.71 1.70 -1.70 -0.34 0.00 0.00 0.00 +fep_013_0.740.en 2 949 0.260000 53.39 -17.69 57.19 1.06 0.00 -7.40 20.23 -6.55 19.14 -0.86 1.09 0.00 0.00 0.00 +--> Name of file number 15: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_014_0.720.en 1 949 0.720000 -68.97 -62.40 1.06 0.12 0.00 -9.35 1.61 -7.67 1.96 -1.68 -0.35 0.00 0.00 0.00 +fep_014_0.720.en 2 949 0.280000 49.75 -18.69 55.27 1.06 0.00 -7.47 19.59 -6.60 18.54 -0.87 1.04 0.00 0.00 0.00 +--> Name of file number 16: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_015_0.700.en 1 949 0.700000 -67.67 -61.75 1.32 0.13 0.00 -9.29 1.92 -7.62 2.27 -1.66 -0.36 0.00 0.00 0.00 +fep_015_0.700.en 2 949 0.300000 45.85 -19.78 53.16 1.05 0.00 -7.56 18.97 -6.66 17.99 -0.89 0.98 0.00 0.00 0.00 +--> Name of file number 17: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_016_0.680.en 1 949 0.680000 -66.09 -61.00 1.68 0.17 0.00 -9.23 2.28 -7.58 2.66 -1.64 -0.38 0.00 0.00 0.00 +fep_016_0.680.en 2 949 0.320000 41.49 -21.15 50.95 1.00 0.00 -7.63 18.32 -6.71 17.53 -0.92 0.79 0.00 0.00 0.00 +--> Name of file number 18: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_017_0.660.en 1 949 0.660000 -64.15 -60.06 2.11 0.15 0.00 -9.12 2.77 -7.50 3.15 -1.62 -0.38 0.00 0.00 0.00 +fep_017_0.660.en 2 949 0.340000 36.74 -22.78 48.57 1.03 0.00 -7.70 17.62 -6.77 16.79 -0.93 0.83 0.00 0.00 0.00 +--> Name of file number 19: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_018_0.640.en 1 949 0.640000 -61.81 -59.00 2.70 0.17 0.00 -9.00 3.32 -7.40 3.70 -1.60 -0.38 0.00 0.00 0.00 +fep_018_0.640.en 2 949 0.360000 31.64 -24.51 46.01 1.01 0.00 -7.80 16.93 -6.84 16.19 -0.96 0.74 0.00 0.00 0.00 +--> Name of file number 20: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_019_0.620.en 1 949 0.620000 -59.00 -57.75 3.41 0.22 0.00 -8.86 3.98 -7.29 4.37 -1.57 -0.39 0.00 0.00 0.00 +fep_019_0.620.en 2 949 0.380000 25.93 -26.44 43.08 0.95 0.00 -7.95 16.29 -6.97 15.67 -0.98 0.62 0.00 0.00 0.00 +--> Name of file number 21: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_020_0.600.en 1 949 0.600000 -55.64 -56.26 4.35 0.24 0.00 -8.65 4.67 -7.10 5.06 -1.55 -0.38 0.00 0.00 0.00 +fep_020_0.600.en 2 949 0.400000 19.85 -28.54 40.07 0.94 0.00 -8.10 15.48 -7.09 14.93 -1.01 0.55 0.00 0.00 0.00 +--> Name of file number 22: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_021_0.580.en 1 949 0.580000 -51.63 -54.58 5.54 0.28 0.00 -8.39 5.52 -6.87 5.91 -1.53 -0.38 0.00 0.00 0.00 +fep_021_0.580.en 2 949 0.420000 12.80 -31.02 36.57 0.89 0.00 -8.29 14.65 -7.25 14.22 -1.04 0.43 0.00 0.00 0.00 +--> Name of file number 23: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_022_0.560.en 1 949 0.560000 -46.38 -52.41 7.21 0.33 0.00 -8.04 6.54 -6.54 6.90 -1.50 -0.36 0.00 0.00 0.00 +fep_022_0.560.en 2 949 0.440000 4.83 -33.93 32.62 0.84 0.00 -8.53 13.83 -7.45 13.49 -1.07 0.35 0.00 0.00 0.00 +--> Name of file number 24: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_023_0.540.en 1 949 0.540000 -39.91 -49.87 9.44 0.39 0.00 -7.59 7.72 -6.11 8.05 -1.47 -0.32 0.00 0.00 0.00 +fep_023_0.540.en 2 949 0.460000 -4.19 -37.28 28.21 0.77 0.00 -8.83 12.94 -7.72 12.70 -1.11 0.24 0.00 0.00 0.00 +--> Name of file number 25: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_024_0.520.en 1 949 0.520000 -31.01 -46.45 12.84 0.46 0.00 -6.94 9.08 -5.50 9.35 -1.44 -0.27 0.00 0.00 0.00 +fep_024_0.520.en 2 949 0.480000 -14.83 -41.39 23.23 0.69 0.00 -9.18 11.82 -8.03 11.72 -1.15 0.10 0.00 0.00 0.00 +--> Name of file number 26: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_025_0.500.en 1 949 0.500000 -20.30 -42.38 17.24 0.56 0.00 -6.16 10.44 -4.76 10.62 -1.41 -0.18 0.00 0.00 0.00 +fep_025_0.500.en 2 949 0.500000 -25.99 -45.67 18.17 0.60 0.00 -9.58 10.49 -8.39 10.52 -1.19 -0.03 0.00 0.00 0.00 +--> Name of file number 27: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_026_0.480.en 1 949 0.480000 -9.05 -38.54 22.25 0.64 0.00 -5.30 11.89 -3.93 12.01 -1.36 -0.12 0.00 0.00 0.00 +fep_026_0.480.en 2 949 0.520000 -36.75 -50.32 13.67 0.53 0.00 -9.94 9.30 -8.72 9.44 -1.21 -0.14 0.00 0.00 0.00 +--> Name of file number 28: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_027_0.460.en 1 949 0.460000 2.83 -34.44 27.65 0.75 0.00 -4.46 13.33 -3.13 13.27 -1.33 0.06 0.00 0.00 0.00 +fep_027_0.460.en 2 949 0.540000 -46.70 -54.65 9.87 0.41 0.00 -10.24 7.91 -8.98 8.14 -1.26 -0.23 0.00 0.00 0.00 +--> Name of file number 29: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_028_0.440.en 1 949 0.440000 13.05 -30.94 32.37 0.79 0.00 -3.78 14.61 -2.48 14.45 -1.30 0.16 0.00 0.00 0.00 +fep_028_0.440.en 2 949 0.560000 -54.13 -58.03 7.29 0.37 0.00 -10.46 6.70 -9.16 6.95 -1.30 -0.25 0.00 0.00 0.00 +--> Name of file number 30: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_029_0.420.en 1 949 0.420000 21.89 -28.17 36.57 0.85 0.00 -3.18 15.81 -1.90 15.54 -1.27 0.27 0.00 0.00 0.00 +fep_029_0.420.en 2 949 0.580000 -59.94 -60.85 5.50 0.30 0.00 -10.58 5.68 -9.25 5.97 -1.33 -0.29 0.00 0.00 0.00 +--> Name of file number 31: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_030_0.400.en 1 949 0.400000 30.08 -25.53 40.43 0.89 0.00 -2.66 16.96 -1.42 16.59 -1.24 0.36 0.00 0.00 0.00 +fep_030_0.400.en 2 949 0.600000 -64.73 -63.29 4.17 0.27 0.00 -10.63 4.76 -9.27 5.06 -1.36 -0.30 0.00 0.00 0.00 +--> Name of file number 32: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_031_0.380.en 1 949 0.380000 36.87 -23.57 43.62 0.92 0.00 -2.23 18.13 -1.01 17.68 -1.22 0.45 0.00 0.00 0.00 +fep_031_0.380.en 2 949 0.620000 -68.49 -65.33 3.21 0.24 0.00 -10.68 4.07 -9.30 4.38 -1.39 -0.31 0.00 0.00 0.00 +--> Name of file number 33: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_032_0.360.en 1 949 0.360000 43.11 -21.87 46.67 0.96 0.00 -1.82 19.17 -0.62 18.59 -1.19 0.58 0.00 0.00 0.00 +fep_032_0.360.en 2 949 0.640000 -71.60 -67.06 2.49 0.20 0.00 -10.68 3.45 -9.27 3.76 -1.41 -0.31 0.00 0.00 0.00 +--> Name of file number 34: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_033_0.340.en 1 949 0.340000 48.92 -20.17 49.35 0.98 0.00 -1.48 20.23 -0.31 19.59 -1.17 0.64 0.00 0.00 0.00 +fep_033_0.340.en 2 949 0.660000 -74.22 -68.54 1.93 0.19 0.00 -10.68 2.89 -9.24 3.20 -1.43 -0.31 0.00 0.00 0.00 +--> Name of file number 35: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_034_0.320.en 1 949 0.320000 54.39 -18.65 51.84 1.00 0.00 -1.17 21.37 -0.02 20.62 -1.15 0.74 0.00 0.00 0.00 +fep_034_0.320.en 2 949 0.680000 -76.42 -69.84 1.50 0.17 0.00 -10.65 2.41 -9.20 2.71 -1.46 -0.30 0.00 0.00 0.00 +--> Name of file number 36: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_035_0.300.en 1 949 0.300000 59.22 -17.42 54.12 1.01 0.00 -0.89 22.39 0.24 21.59 -1.13 0.80 0.00 0.00 0.00 +fep_035_0.300.en 2 949 0.700000 -78.22 -70.97 1.19 0.15 0.00 -10.63 2.04 -9.15 2.34 -1.48 -0.30 0.00 0.00 0.00 +--> Name of file number 37: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_036_0.280.en 1 949 0.280000 64.06 -16.11 56.23 1.04 0.00 -0.64 23.54 0.46 22.64 -1.10 0.91 0.00 0.00 0.00 +fep_036_0.280.en 2 949 0.720000 -79.85 -71.99 0.92 0.13 0.00 -10.57 1.66 -9.07 1.96 -1.50 -0.30 0.00 0.00 0.00 +--> Name of file number 38: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_037_0.260.en 1 949 0.260000 68.33 -15.19 58.22 1.04 0.00 -0.38 24.63 0.71 23.66 -1.09 0.97 0.00 0.00 0.00 +fep_037_0.260.en 2 949 0.740000 -81.23 -72.92 0.70 0.12 0.00 -10.54 1.40 -9.02 1.69 -1.52 -0.29 0.00 0.00 0.00 +--> Name of file number 39: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_038_0.240.en 1 949 0.240000 72.57 -14.13 60.08 1.05 0.00 -0.17 25.74 0.90 24.69 -1.07 1.05 0.00 0.00 0.00 +fep_038_0.240.en 2 949 0.760000 -82.37 -73.68 0.55 0.11 0.00 -10.48 1.13 -8.94 1.41 -1.54 -0.28 0.00 0.00 0.00 +--> Name of file number 40: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_039_0.220.en 1 949 0.220000 76.60 -13.16 61.78 1.05 0.00 0.01 26.92 1.06 25.81 -1.05 1.12 0.00 0.00 0.00 +fep_039_0.220.en 2 949 0.780000 -83.37 -74.37 0.43 0.11 0.00 -10.45 0.92 -8.89 1.19 -1.56 -0.27 0.00 0.00 0.00 +--> Name of file number 41: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_040_0.200.en 1 949 0.200000 80.32 -12.44 63.43 1.06 0.00 0.22 28.05 1.25 26.86 -1.03 1.19 0.00 0.00 0.00 +fep_040_0.200.en 2 949 0.800000 -84.18 -74.97 0.34 0.10 0.00 -10.39 0.74 -8.81 1.00 -1.57 -0.26 0.00 0.00 0.00 +--> Name of file number 42: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_041_0.180.en 1 949 0.180000 84.33 -11.47 64.94 1.05 0.00 0.36 29.44 1.38 28.17 -1.02 1.27 0.00 0.00 0.00 +fep_041_0.180.en 2 949 0.820000 -85.01 -75.59 0.24 0.10 0.00 -10.33 0.57 -8.73 0.82 -1.60 -0.25 0.00 0.00 0.00 +--> Name of file number 43: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_042_0.160.en 1 949 0.160000 87.75 -11.05 66.47 1.07 0.00 0.56 30.71 1.56 29.30 -1.00 1.41 0.00 0.00 0.00 +fep_042_0.160.en 2 949 0.840000 -85.55 -76.05 0.22 0.08 0.00 -10.28 0.48 -8.67 0.72 -1.62 -0.24 0.00 0.00 0.00 +--> Name of file number 44: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_043_0.140.en 1 949 0.140000 91.36 -10.26 67.78 1.08 0.00 0.69 32.08 1.67 30.56 -0.98 1.53 0.00 0.00 0.00 +fep_043_0.140.en 2 949 0.860000 -86.07 -76.48 0.18 0.07 0.00 -10.20 0.35 -8.56 0.57 -1.64 -0.23 0.00 0.00 0.01 +--> Name of file number 45: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_044_0.120.en 1 949 0.120000 94.54 -9.92 69.13 1.07 0.00 0.87 33.39 1.84 31.82 -0.97 1.58 0.00 0.00 0.00 +fep_044_0.120.en 2 949 0.880000 -86.48 -76.83 0.16 0.07 0.00 -10.18 0.28 -8.53 0.50 -1.65 -0.22 0.00 0.00 0.01 +--> Name of file number 46: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_045_0.100.en 1 949 0.100000 97.97 -9.51 70.32 1.07 0.00 1.01 35.07 1.97 33.36 -0.96 1.72 0.00 0.00 0.00 +fep_045_0.100.en 2 949 0.900000 -86.85 -77.15 0.15 0.07 0.00 -10.15 0.23 -8.49 0.43 -1.67 -0.20 0.00 0.00 0.02 +--> Name of file number 47: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_046_0.080.en 1 949 0.080000 101.25 -9.21 71.65 1.07 0.00 1.19 36.55 2.13 34.72 -0.94 1.83 0.00 0.00 0.00 +fep_046_0.080.en 2 949 0.920000 -87.13 -77.40 0.13 0.06 0.00 -10.11 0.18 -8.43 0.36 -1.68 -0.18 0.00 0.00 0.02 +--> Name of file number 48: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_047_0.060.en 1 949 0.060000 104.69 -8.85 72.78 1.05 0.00 1.30 38.40 2.24 36.45 -0.93 1.95 0.00 0.00 0.00 +fep_047_0.060.en 2 949 0.940000 -87.34 -77.60 0.12 0.06 0.00 -10.11 0.15 -8.40 0.32 -1.71 -0.17 0.00 0.00 0.03 +--> Name of file number 49: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_048_0.040.en 1 949 0.040000 108.37 -8.56 74.18 1.02 0.00 1.42 40.31 2.36 38.21 -0.93 2.10 0.00 0.00 0.00 +fep_048_0.040.en 2 949 0.960000 -87.49 -77.76 0.13 0.06 0.00 -10.10 0.14 -8.37 0.29 -1.74 -0.14 0.00 0.00 0.04 +--> Name of file number 50: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_049_0.020.en 1 949 0.020000 113.78 -7.81 76.83 0.87 0.00 1.43 42.46 2.39 40.33 -0.96 2.13 0.00 0.00 0.00 +fep_049_0.020.en 2 949 0.980000 -87.63 -77.88 0.11 0.07 0.00 -10.10 0.10 -8.28 0.25 -1.82 -0.14 0.00 0.00 0.07 +--> Name of file number 51: +# Energy files from Qdyn, version: 5.10.2 , git id=df1658653187a6a72799a28aef6ce59906540275 +fep_050_0.000.en 1 949 0.000000 123.32 -6.81 83.19 0.57 0.00 1.36 45.02 2.41 42.79 -1.05 2.23 0.00 0.00 0.00 +fep_050_0.000.en 2 949 1.000000 -87.63 -77.97 0.12 0.06 0.00 -10.12 0.13 -8.13 0.24 -2.00 -0.11 0.00 0.00 0.14 + + +# Part 1: Free energy perturbation summary: + +# Calculation for full system +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -3.437 13.544 0.000 + 0.980000 3.512 3.512 -3.351 16.981 3.475 + 0.960000 3.403 6.915 -3.248 20.332 6.852 + 0.940000 3.329 10.243 -3.173 23.580 10.140 + 0.920000 3.236 13.479 -3.111 26.753 13.344 + 0.900000 3.163 16.642 -3.051 29.864 16.481 + 0.880000 3.104 19.746 -2.990 32.915 19.558 + 0.860000 3.040 22.786 -2.927 35.905 22.574 + 0.840000 2.981 25.766 -2.856 38.832 25.528 + 0.820000 2.919 28.686 -2.780 41.689 28.415 + 0.800000 2.847 31.533 -2.701 44.469 31.229 + 0.780000 2.772 34.305 -2.619 47.170 33.965 + 0.760000 2.692 36.996 -2.522 49.789 36.621 + 0.740000 2.609 39.605 -2.428 52.310 39.186 + 0.720000 2.513 42.118 -2.324 54.738 41.656 + 0.700000 2.415 44.533 -2.207 57.062 44.025 + 0.680000 2.311 46.844 -2.072 59.268 46.284 + 0.660000 2.190 49.034 -1.925 61.341 48.415 + 0.640000 2.057 51.091 -1.758 63.266 50.407 + 0.620000 1.906 52.998 -1.574 65.024 52.239 + 0.600000 1.733 54.731 -1.346 66.598 53.893 + 0.580000 1.539 56.270 -1.091 67.944 55.335 + 0.560000 1.325 57.595 -0.771 69.035 56.543 + 0.540000 1.051 58.646 -0.414 69.806 57.454 + 0.520000 0.751 59.397 0.000 70.221 58.037 + 0.500000 0.327 59.723 0.466 70.221 58.200 + 0.480000 -0.135 59.589 0.928 69.755 57.900 + 0.460000 -0.548 59.041 1.281 68.827 57.162 + 0.440000 -0.959 58.082 1.572 67.546 56.042 + 0.420000 -1.313 56.769 1.837 65.974 54.600 + 0.400000 -1.607 55.162 2.053 64.137 52.878 + 0.380000 -1.861 53.301 2.244 62.084 50.921 + 0.360000 -2.067 51.234 2.411 59.840 48.765 + 0.340000 -2.250 48.983 2.561 57.429 46.434 + 0.320000 -2.421 46.562 2.696 54.868 43.943 + 0.300000 -2.577 43.985 2.823 52.172 41.307 + 0.280000 -2.708 41.277 2.939 49.349 38.541 + 0.260000 -2.840 38.437 3.046 46.410 35.652 + 0.240000 -2.949 35.488 3.146 43.364 32.654 + 0.220000 -3.058 32.430 3.235 40.217 29.552 + 0.200000 -3.159 29.271 3.337 36.982 26.355 + 0.180000 -3.251 26.020 3.415 33.646 23.061 + 0.160000 -3.343 22.677 3.497 30.231 19.682 + 0.140000 -3.423 19.254 3.569 26.734 16.222 + 0.120000 -3.506 15.748 3.645 23.165 12.685 + 0.100000 -3.578 12.170 3.718 19.520 9.073 + 0.080000 -3.654 8.516 3.790 15.802 5.387 + 0.060000 -3.723 4.793 3.866 12.012 1.630 + 0.040000 -3.797 0.995 3.977 8.145 -2.201 + 0.020000 -3.874 -2.879 4.168 4.168 -6.127 + 0.000000 -3.986 -6.865 0.000 0.000 -10.204 + +# Min energy-gap is: -221.34 +# Max energy-gap is: 219.80 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 2 -208.36 0.00 205.26 -25.22 13 0.902 0.098 + 1.000000 3 -199.71 0.00 196.54 -26.12 37 0.896 0.104 + 1.000000 4 -191.06 0.00 188.15 -27.00 113 0.890 0.110 + 1.000000 5 -182.41 0.00 179.42 -28.00 210 0.882 0.118 + 1.000000 6 -173.76 0.00 171.00 -28.99 346 0.875 0.125 + 1.000000 7 -165.11 0.00 163.20 -29.95 213 0.868 0.132 + 1.000000 8 -156.46 0.00 158.47 -30.86 14 0.860 0.140 + 0.980000 4 -191.06 -0.34 187.87 -27.31 21 0.890 0.110 + 0.980000 5 -182.41 -0.16 179.13 -28.18 118 0.882 0.118 + 0.980000 6 -173.76 0.01 171.00 -29.01 370 0.875 0.125 + 0.980000 7 -165.11 0.16 163.12 -29.83 383 0.867 0.133 + 0.980000 8 -156.46 0.30 156.90 -30.63 54 0.860 0.140 + 0.960000 5 -182.41 -0.39 178.82 -28.46 35 0.882 0.118 + 0.960000 6 -173.76 -0.07 170.84 -29.12 255 0.874 0.126 + 0.960000 7 -165.11 0.23 162.99 -29.79 521 0.867 0.133 + 0.960000 8 -156.46 0.51 156.01 -30.47 136 0.859 0.141 + 0.940000 6 -173.76 -0.16 170.28 -29.36 45 0.873 0.127 + 0.940000 7 -165.11 0.27 162.66 -29.88 533 0.866 0.134 + 0.940000 8 -156.46 0.65 155.55 -30.37 365 0.859 0.141 + 0.920000 7 -165.11 0.27 162.37 -30.00 254 0.865 0.135 + 0.920000 8 -156.46 0.75 155.29 -30.37 646 0.858 0.142 + 0.920000 9 -147.81 1.29 150.32 -30.79 47 0.851 0.149 + 0.900000 7 -165.11 0.24 162.00 -30.15 44 0.864 0.136 + 0.900000 8 -156.46 0.84 154.96 -30.41 744 0.857 0.143 + 0.900000 9 -147.81 1.41 150.08 -30.66 161 0.851 0.149 + 0.880000 7 -165.11 0.20 161.40 -30.34 12 0.863 0.137 + 0.880000 8 -156.46 0.89 154.59 -30.47 503 0.856 0.144 + 0.880000 9 -147.81 1.63 148.22 -30.64 419 0.849 0.151 + 0.880000 10 -139.16 2.42 144.66 -30.86 15 0.841 0.159 + 0.860000 8 -156.46 0.94 154.39 -30.56 226 0.855 0.145 + 0.860000 9 -147.81 1.73 147.81 -30.61 656 0.848 0.152 + 0.860000 10 -139.16 2.68 142.98 -30.71 67 0.840 0.160 + 0.840000 8 -156.46 0.97 154.01 -30.68 37 0.854 0.146 + 0.840000 9 -147.81 1.86 147.57 -30.62 692 0.847 0.153 + 0.840000 10 -139.16 2.83 142.08 -30.60 220 0.839 0.161 + 0.820000 9 -147.81 2.02 147.11 -30.64 392 0.845 0.155 + 0.820000 10 -139.16 3.04 141.31 -30.52 535 0.838 0.162 + 0.820000 11 -130.51 4.37 137.26 -30.42 21 0.829 0.171 + 0.800000 9 -147.81 2.16 146.75 -30.70 93 0.844 0.156 + 0.800000 10 -139.16 3.26 140.63 -30.47 733 0.836 0.164 + 0.800000 11 -130.51 4.58 136.04 -30.27 123 0.828 0.172 + 0.780000 10 -139.16 3.46 140.32 -30.45 466 0.834 0.166 + 0.780000 11 -130.51 4.79 134.70 -30.15 472 0.826 0.174 + 0.760000 10 -139.16 3.69 139.93 -30.47 142 0.833 0.167 + 0.760000 11 -130.51 5.05 134.11 -30.06 685 0.824 0.176 + 0.760000 12 -121.86 6.69 129.49 -29.67 121 0.815 0.185 + 0.740000 11 -130.51 5.41 133.59 -29.97 441 0.822 0.178 + 0.740000 12 -121.86 6.96 128.30 -29.52 492 0.813 0.187 + 0.740000 13 -113.22 8.86 125.04 -29.04 10 0.803 0.197 + 0.720000 11 -130.51 5.65 133.33 -29.98 127 0.821 0.179 + 0.720000 12 -121.86 7.27 127.74 -29.39 610 0.811 0.189 + 0.720000 13 -113.22 9.19 122.50 -28.82 210 0.801 0.199 + 0.700000 12 -121.86 7.54 127.34 -29.33 325 0.809 0.191 + 0.700000 13 -113.22 9.55 122.13 -28.64 565 0.798 0.202 + 0.700000 14 -104.57 11.74 117.98 -28.00 51 0.787 0.213 + 0.680000 12 -121.86 7.70 127.02 -29.37 55 0.808 0.192 + 0.680000 13 -113.22 9.78 121.58 -28.54 490 0.796 0.204 + 0.680000 14 -104.57 12.11 116.34 -27.76 380 0.784 0.216 + 0.680000 15 -95.92 14.55 113.03 -27.05 24 0.771 0.229 + 0.660000 13 -113.22 10.21 121.17 -28.45 104 0.794 0.206 + 0.660000 14 -104.57 12.46 115.95 -27.59 603 0.781 0.219 + 0.660000 15 -95.92 14.99 110.98 -26.76 238 0.768 0.232 + 0.640000 14 -104.57 12.88 115.45 -27.48 209 0.779 0.221 + 0.640000 15 -95.92 15.35 110.34 -26.57 514 0.765 0.235 + 0.640000 16 -87.27 18.09 105.70 -25.70 219 0.751 0.249 + 0.620000 15 -95.92 15.66 110.03 -26.49 253 0.763 0.237 + 0.620000 16 -87.27 18.45 104.99 -25.49 430 0.748 0.252 + 0.620000 17 -78.62 21.46 100.36 -24.57 254 0.732 0.268 + 0.600000 15 -95.92 16.48 109.51 -26.41 19 0.760 0.240 + 0.600000 16 -87.27 18.73 104.73 -25.43 247 0.745 0.255 + 0.600000 17 -78.62 21.77 99.72 -24.38 365 0.728 0.272 + 0.600000 18 -69.97 25.10 94.81 -23.39 274 0.709 0.291 + 0.600000 19 -61.32 28.21 91.31 -22.66 44 0.692 0.308 + 0.580000 17 -78.62 22.68 99.23 -24.20 81 0.724 0.276 + 0.580000 18 -69.97 25.33 94.54 -23.27 470 0.707 0.293 + 0.580000 19 -61.32 28.63 89.94 -22.36 360 0.688 0.312 + 0.580000 20 -52.67 31.90 85.73 -21.62 38 0.669 0.331 + 0.560000 18 -69.97 26.49 93.92 -23.06 37 0.701 0.299 + 0.560000 19 -61.32 28.88 89.63 -22.29 323 0.685 0.315 + 0.560000 20 -52.67 32.62 84.72 -21.29 306 0.662 0.338 + 0.560000 21 -44.02 36.22 80.52 -20.56 256 0.641 0.359 + 0.560000 22 -35.37 39.58 77.44 -20.06 26 0.621 0.379 + 0.540000 20 -52.67 33.96 84.22 -21.11 25 0.656 0.344 + 0.540000 21 -44.02 36.76 79.87 -20.38 343 0.635 0.365 + 0.540000 22 -35.37 40.23 75.68 -19.76 480 0.614 0.386 + 0.540000 23 -26.72 43.87 71.72 -19.28 99 0.592 0.408 + 0.520000 21 -44.02 37.66 79.23 -20.46 16 0.631 0.369 + 0.520000 22 -35.37 40.37 75.19 -19.80 139 0.610 0.390 + 0.520000 23 -26.72 44.30 70.86 -19.16 234 0.586 0.414 + 0.520000 24 -18.07 48.37 66.42 -18.69 196 0.558 0.442 + 0.520000 25 -9.42 52.57 61.99 -18.47 233 0.531 0.469 + 0.520000 26 -0.77 56.57 57.78 -18.49 118 0.505 0.495 + 0.520000 27 7.88 60.54 54.25 -18.70 13 0.480 0.520 + 0.500000 23 -26.72 45.02 70.09 -19.38 30 0.581 0.419 + 0.500000 24 -18.07 48.54 66.09 -18.85 98 0.556 0.444 + 0.500000 25 -9.42 52.69 61.83 -18.49 151 0.530 0.470 + 0.500000 26 -0.77 56.85 57.66 -18.35 200 0.503 0.497 + 0.500000 27 7.88 61.17 53.35 -18.46 204 0.475 0.525 + 0.500000 28 16.53 65.54 48.96 -18.81 147 0.447 0.553 + 0.500000 29 25.18 69.62 44.82 -19.36 89 0.421 0.579 + 0.500000 30 33.83 73.51 41.34 -20.01 26 0.399 0.601 + 0.480000 26 -0.77 57.48 57.00 -18.63 22 0.496 0.504 + 0.480000 27 7.88 61.20 53.15 -18.60 103 0.473 0.527 + 0.480000 28 16.53 65.68 49.01 -18.78 205 0.445 0.555 + 0.480000 29 25.18 70.00 44.90 -19.20 266 0.419 0.581 + 0.480000 30 33.83 74.36 40.82 -19.83 220 0.393 0.607 + 0.480000 31 42.48 78.78 36.80 -20.69 121 0.368 0.632 + 0.480000 32 51.13 82.91 34.13 -21.48 12 0.348 0.652 + 0.460000 30 33.83 75.14 40.32 -20.01 96 0.387 0.613 + 0.460000 31 42.48 79.23 36.63 -20.68 344 0.365 0.635 + 0.460000 32 51.13 83.55 33.00 -21.51 395 0.343 0.657 + 0.460000 33 59.78 87.90 29.33 -22.48 110 0.323 0.677 + 0.440000 32 51.13 84.36 32.34 -21.80 82 0.337 0.663 + 0.440000 33 59.78 88.55 28.84 -22.68 364 0.317 0.683 + 0.440000 34 68.43 93.02 25.25 -23.74 363 0.297 0.703 + 0.440000 35 77.08 97.69 21.91 -24.92 139 0.279 0.721 + 0.420000 33 59.78 90.28 28.25 -23.07 13 0.312 0.688 + 0.420000 34 68.43 93.59 24.95 -23.95 178 0.294 0.706 + 0.420000 35 77.08 98.16 21.46 -25.07 344 0.275 0.725 + 0.420000 36 85.73 103.03 18.02 -26.33 351 0.257 0.743 + 0.420000 37 94.38 107.34 15.49 -27.36 62 0.243 0.757 + 0.400000 35 77.08 99.55 20.90 -25.44 29 0.270 0.730 + 0.400000 36 85.73 103.43 17.69 -26.51 308 0.254 0.746 + 0.400000 37 94.38 108.28 14.54 -27.71 472 0.238 0.762 + 0.400000 38 103.03 113.09 11.57 -28.97 138 0.223 0.777 + 0.380000 37 94.38 109.04 14.10 -27.97 158 0.234 0.766 + 0.380000 38 103.03 113.49 11.18 -29.11 623 0.221 0.779 + 0.380000 39 111.68 118.21 8.82 -30.14 163 0.209 0.791 + 0.360000 38 103.03 116.33 10.52 -29.52 51 0.215 0.785 + 0.360000 39 111.68 119.19 8.01 -30.49 780 0.205 0.795 + 0.360000 40 120.32 123.61 6.36 -31.28 118 0.196 0.804 + 0.340000 39 111.68 121.03 7.46 -30.82 116 0.201 0.799 + 0.340000 40 120.32 124.53 4.99 -31.81 671 0.191 0.809 + 0.340000 41 128.97 129.42 3.20 -32.66 162 0.182 0.818 + 0.320000 40 120.32 125.26 4.66 -32.03 220 0.188 0.812 + 0.320000 41 128.97 130.08 2.23 -33.03 559 0.178 0.822 + 0.320000 42 137.62 135.43 0.28 -33.96 167 0.168 0.832 + 0.300000 41 128.97 130.89 1.93 -33.22 320 0.176 0.824 + 0.300000 42 137.62 135.96 -0.22 -34.11 573 0.166 0.834 + 0.300000 43 146.27 141.29 -1.87 -34.93 47 0.158 0.842 + 0.280000 41 128.97 132.19 1.54 -33.49 39 0.174 0.826 + 0.280000 42 137.62 136.17 -0.44 -34.22 463 0.165 0.835 + 0.280000 43 146.27 142.10 -2.54 -35.13 419 0.155 0.845 + 0.280000 44 154.92 147.60 -4.08 -35.89 28 0.148 0.852 + 0.260000 42 137.62 138.71 -0.93 -34.53 82 0.162 0.838 + 0.260000 43 146.27 142.31 -2.71 -35.18 671 0.154 0.846 + 0.260000 44 154.92 147.92 -4.15 -35.82 196 0.147 0.853 + 0.240000 43 146.27 142.83 -2.98 -35.34 306 0.153 0.847 + 0.240000 44 154.92 148.36 -4.67 -35.96 590 0.145 0.855 + 0.240000 45 163.57 154.34 -5.96 -36.54 52 0.138 0.862 + 0.220000 43 146.27 145.71 -3.37 -35.58 40 0.151 0.849 + 0.220000 44 154.92 148.79 -4.80 -36.02 545 0.144 0.856 + 0.220000 45 163.57 154.87 -6.27 -36.56 363 0.137 0.863 + 0.200000 44 154.92 149.45 -5.03 -36.16 292 0.143 0.857 + 0.200000 45 163.57 155.25 -6.52 -36.61 529 0.135 0.865 + 0.200000 46 172.22 161.54 -7.73 -37.03 127 0.129 0.871 + 0.180000 45 163.57 156.12 -6.75 -36.69 573 0.133 0.867 + 0.180000 46 172.22 161.71 -7.62 -36.93 371 0.128 0.872 + 0.160000 45 163.57 157.39 -6.91 -36.78 193 0.133 0.867 + 0.160000 46 172.22 162.17 -7.91 -36.97 699 0.127 0.873 + 0.160000 47 180.87 168.62 -8.78 -37.18 57 0.121 0.879 + 0.140000 45 163.57 158.35 -7.13 -36.93 25 0.132 0.868 + 0.140000 46 172.22 162.81 -8.09 -37.01 583 0.125 0.875 + 0.140000 47 180.87 169.05 -8.89 -37.11 341 0.120 0.880 + 0.120000 46 172.22 163.43 -8.27 -37.07 282 0.124 0.876 + 0.120000 47 180.87 169.51 -9.01 -37.07 634 0.119 0.881 + 0.120000 48 189.52 176.21 -9.68 -37.09 32 0.114 0.886 + 0.100000 46 172.22 165.92 -8.47 -37.17 50 0.123 0.877 + 0.100000 47 180.87 169.83 -9.11 -37.05 670 0.118 0.882 + 0.100000 48 189.52 176.69 -9.66 -36.96 229 0.113 0.887 + 0.080000 47 180.87 171.72 -9.28 -37.05 378 0.116 0.884 + 0.080000 48 189.52 177.05 -9.66 -36.88 568 0.112 0.888 + 0.060000 47 180.87 173.32 -9.41 -37.09 84 0.116 0.884 + 0.060000 48 189.52 177.52 -9.76 -36.80 779 0.111 0.889 + 0.060000 49 198.17 184.71 -10.10 -36.51 86 0.106 0.894 + 0.040000 48 189.52 178.40 -9.85 -36.74 520 0.110 0.890 + 0.040000 49 198.17 185.03 -10.07 -36.37 421 0.106 0.894 + 0.020000 48 189.52 180.82 -9.98 -36.71 65 0.109 0.891 + 0.020000 49 198.17 185.73 -10.10 -36.22 727 0.104 0.896 + 0.020000 50 206.82 193.25 -10.22 -35.71 157 0.100 0.900 + 0.000000 49 198.17 190.50 -10.20 -36.00 36 0.102 0.898 + 0.000000 50 206.82 194.45 -10.20 -35.42 697 0.098 0.902 + 0.000000 51 215.47 201.93 -10.20 -34.86 215 0.094 0.906 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 2 -208.36 -25.22 11.85 13 0.902 0.098 1.947 + 3 -199.71 -26.12 10.95 37 0.896 0.104 1.939 + 4 -191.06 -27.05 10.02 134 0.890 0.110 1.944 + 5 -182.41 -28.11 8.96 363 0.882 0.118 1.949 + 6 -173.76 -29.05 8.02 1016 0.875 0.125 1.954 + 7 -165.11 -29.88 7.19 1960 0.866 0.134 1.968 + 8 -156.46 -30.43 6.64 2725 0.857 0.143 1.993 + 9 -147.81 -30.63 6.44 2460 0.847 0.153 2.020 + 10 -139.16 -30.50 6.57 2178 0.836 0.164 2.047 + 11 -130.51 -30.07 6.99 1869 0.824 0.176 2.075 + 12 -121.86 -29.44 7.63 1603 0.812 0.188 2.104 + 13 -113.22 -28.62 8.45 1379 0.798 0.202 2.132 + 14 -104.57 -27.64 9.43 1243 0.782 0.218 2.160 + 15 -95.92 -26.60 10.46 1048 0.765 0.235 2.187 + 16 -87.27 -25.52 11.55 896 0.748 0.252 2.214 + 17 -78.62 -24.43 12.64 700 0.729 0.271 2.245 + 18 -69.97 -23.30 13.77 781 0.707 0.293 2.273 + 19 -61.32 -22.35 14.72 727 0.687 0.313 2.294 + 20 -52.67 -21.31 15.76 369 0.662 0.338 2.329 + 21 -44.02 -20.46 16.61 615 0.637 0.363 2.358 + 22 -35.37 -19.78 17.29 645 0.614 0.386 2.377 + 23 -26.72 -19.21 17.86 363 0.587 0.413 2.405 + 24 -18.07 -18.75 18.32 294 0.558 0.442 2.441 + 25 -9.42 -18.48 18.59 384 0.531 0.469 2.475 + 26 -0.77 -18.42 18.65 340 0.503 0.497 2.502 + 27 7.88 -18.51 18.56 320 0.474 0.526 2.532 + 28 16.53 -18.79 18.28 352 0.446 0.554 2.567 + 29 25.18 -19.24 17.83 355 0.419 0.581 2.597 + 30 33.83 -19.90 17.17 342 0.392 0.608 2.625 + 31 42.48 -20.68 16.39 465 0.366 0.634 2.660 + 32 51.13 -21.56 15.51 489 0.342 0.658 2.702 + 33 59.78 -22.65 14.42 487 0.318 0.682 2.742 + 34 68.43 -23.81 13.26 541 0.296 0.704 2.783 + 35 77.08 -25.05 12.02 512 0.275 0.725 2.830 + 36 85.73 -26.42 10.65 659 0.255 0.745 2.866 + 37 94.38 -27.74 9.33 692 0.238 0.762 2.917 + 38 103.03 -29.11 7.95 812 0.221 0.779 2.969 + 39 111.68 -30.47 6.59 1059 0.205 0.795 3.017 + 40 120.32 -31.79 5.27 1009 0.191 0.809 3.076 + 41 128.97 -33.05 4.02 1080 0.178 0.822 3.134 + 42 137.62 -34.16 2.91 1285 0.166 0.834 3.195 + 43 146.27 -35.20 1.86 1483 0.154 0.846 3.268 + 44 154.92 -36.00 1.07 1651 0.145 0.855 3.342 + 45 163.57 -36.65 0.42 1735 0.135 0.865 3.423 + 46 172.22 -37.00 0.07 2112 0.126 0.874 3.501 + 47 180.87 -37.07 0.00 2164 0.118 0.882 3.575 + 48 189.52 -36.83 0.24 2193 0.111 0.889 3.626 + 49 198.17 -36.28 0.78 1270 0.105 0.895 3.689 + 50 206.82 -35.47 1.60 854 0.098 0.902 3.794 + 51 215.47 -34.86 2.21 215 0.094 0.906 3.809 diff --git a/tests/Qpyl/data/qanalyse/2/qfep.out b/tests/Qpyl/data/qanalyse/2/qfep.out new file mode 100644 index 0000000..98eac44 --- /dev/null +++ b/tests/Qpyl/data/qanalyse/2/qfep.out @@ -0,0 +1,3633 @@ +# Qfep version 5.10.2 , git(modified on 20161214 ) + +--> Number of energy files: # Number of files = 51 +--> No. of states, no. of predefined off-diag elements: # Number of states = 2 +# Number of off-diagonal elements = 0 +--> Give kT & no, of pts to skip & calculation mode: # kT = 0.596 +# Number of data points to skip = 10 +# Only QQ interactions will be considered = 0 +--> Give number of gap-bins: # Number of gap-bins = 51 +--> Give minimum # pts/bin: # Minimum number of points per bin= 10 +--> Give alpha for state 2: # Alpha for state 2 =****** +--> Number of off-diagonal elements:# Number of off-diagonal elements = 1 +# i j A(i,j) mu(i,j) eta(i,j) rxy0(i,j) +--> i, j, A_ij, mu_ij, eta_ij, r_xy0: # 1 2 216.00 0.00 0.00 0.00 +--> linear combination of states defining reaction coord: # Linear combination co-efficients= 1.00 -1.00 + + +# Part 0: Average energies for all states in all files +# file state pts lambda EQtot EQbond EQang EQtor EQimp EQel EQvdW Eel_qq EvdW_qq Eel_qp EvdW_qp Eel_qw EvdW_qw Eqrstr +--> Name of file number 1: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_100.en 1 89 1.000000 -571.40 -384.35 7.43 0.71 0.02 -172.19 -23.02 -14.97 5.57 -153.76 -28.21 -3.46 -0.38 0.00 +fep_100.en 2 89 0.000000 244.94 4.25 250.39 1.61 0.00 -50.21 38.90 58.07 68.23 -113.53 -29.02 5.25 -0.31 0.00 +fep_100.en 1 89 1.000000 -561.29 -384.35 7.43 0.71 0.02 -169.87 -15.24 -14.97 5.57 -151.44 -20.43 -3.46 -0.38 0.00 +fep_100.en 2 89 0.000000 253.28 4.25 250.39 1.61 0.00 -49.71 46.74 58.07 68.23 -113.03 -21.18 5.25 -0.31 0.00 +fep_100.en 1 89 1.000000 -567.71 -384.35 7.43 0.71 0.02 -171.34 -20.18 -14.97 5.57 -152.91 -25.38 -3.46 -0.38 0.00 +fep_100.en 2 89 0.000000 255.13 4.25 250.39 1.61 0.00 -43.02 41.90 58.07 68.23 -106.33 -26.02 5.25 -0.31 0.00 +fep_100.en 1 89 1.000000 -464.18 -384.35 7.43 0.71 0.02 -61.86 -26.14 -14.97 5.57 -43.43 -31.33 -3.46 -0.38 0.00 +fep_100.en 2 89 0.000000 302.35 4.25 250.39 1.61 0.00 10.32 35.78 58.07 68.23 -53.00 -32.14 5.25 -0.31 0.00 +fep_100.en 1 89 1.000000 -450.39 -384.35 7.43 0.71 0.02 -58.68 -15.52 -14.97 5.57 -40.25 -20.72 -3.46 -0.38 0.00 +fep_100.en 2 89 0.000000 320.88 4.25 250.39 1.61 0.00 18.01 46.62 58.07 68.23 -45.31 -21.30 5.25 -0.31 0.00 +fep_100.en 1 89 1.000000 -457.88 -384.35 7.43 0.71 0.02 -58.68 -23.02 -14.97 5.57 -40.25 -28.21 -3.46 -0.38 0.00 +fep_100.en 2 89 0.000000 313.16 4.25 250.39 1.61 0.00 18.01 38.90 58.07 68.23 -45.31 -29.02 5.25 -0.31 0.00 +fep_100.en 1 89 1.000000 -563.90 -384.35 7.43 0.71 0.02 -172.19 -15.52 -14.97 5.57 -153.76 -20.72 -3.46 -0.38 0.00 +fep_100.en 2 89 0.000000 252.66 4.25 250.39 1.61 0.00 -50.21 46.62 58.07 68.23 -113.53 -21.30 5.25 -0.31 0.00 +fep_100.en 1 89 1.000000 -565.24 -379.48 8.20 1.10 0.03 -172.19 -22.90 -14.97 5.65 -153.76 -28.18 -3.46 -0.36 0.00 +fep_100.en 2 89 0.000000 244.96 3.97 250.49 1.65 0.00 -50.22 39.08 58.06 68.40 -113.53 -29.02 5.25 -0.31 0.00 +fep_100.en 1 89 1.000000 -568.34 -381.93 7.82 0.90 0.02 -172.19 -22.96 -14.97 5.61 -153.76 -28.20 -3.46 -0.37 0.00 +fep_100.en 2 89 0.000000 244.95 4.11 250.44 1.63 0.00 -50.22 38.99 58.06 68.31 -113.53 -29.02 5.25 -0.31 0.00 +--> Name of file number 2: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_098.en 1 89 0.980000 -570.33 -384.42 7.29 0.69 0.01 -170.76 -23.14 -14.84 5.56 -151.07 -28.39 -4.85 -0.31 0.00 +fep_098.en 2 89 0.020000 234.94 2.97 244.42 0.69 0.00 -51.79 38.64 57.51 68.24 -112.42 -29.22 3.12 -0.37 0.00 +fep_098.en 1 89 0.980000 -560.48 -384.42 7.29 0.69 0.01 -168.77 -15.28 -14.84 5.56 -149.08 -20.53 -4.85 -0.31 0.00 +fep_098.en 2 89 0.020000 243.10 2.97 244.42 0.69 0.00 -51.59 46.61 57.51 68.24 -112.22 -21.26 3.12 -0.37 0.00 +fep_098.en 1 89 0.980000 -567.28 -384.42 7.29 0.69 0.01 -170.49 -20.35 -14.84 5.56 -150.80 -25.61 -4.85 -0.31 0.00 +fep_098.en 2 89 0.020000 243.98 2.97 244.42 0.69 0.00 -45.69 41.59 57.51 68.24 -106.31 -26.28 3.12 -0.37 0.00 +fep_098.en 1 89 0.980000 -463.33 -384.42 7.29 0.69 0.01 -60.48 -26.41 -14.84 5.56 -40.79 -31.67 -4.85 -0.31 0.00 +fep_098.en 2 89 0.020000 292.44 2.97 244.42 0.69 0.00 8.98 35.38 57.51 68.24 -51.64 -32.49 3.12 -0.37 0.00 +fep_098.en 1 89 0.980000 -450.43 -384.42 7.29 0.69 0.01 -58.23 -15.77 -14.84 5.56 -38.53 -21.02 -4.85 -0.31 0.00 +fep_098.en 2 89 0.020000 309.65 2.97 244.42 0.69 0.00 15.28 46.28 57.51 68.24 -45.34 -21.58 3.12 -0.37 0.00 +fep_098.en 1 89 0.980000 -457.80 -384.42 7.29 0.69 0.01 -58.23 -23.14 -14.84 5.56 -38.53 -28.39 -4.85 -0.31 0.00 +fep_098.en 2 89 0.020000 302.01 2.97 244.42 0.69 0.00 15.28 38.64 57.51 68.24 -45.34 -29.22 3.12 -0.37 0.00 +fep_098.en 1 89 0.980000 -562.97 -384.42 7.29 0.69 0.01 -170.76 -15.77 -14.84 5.56 -151.07 -21.02 -4.85 -0.31 0.00 +fep_098.en 2 89 0.020000 242.57 2.97 244.42 0.69 0.00 -51.79 46.28 57.51 68.24 -112.42 -21.58 3.12 -0.37 0.00 +fep_098.en 1 89 0.980000 -564.05 -379.44 8.07 1.09 0.02 -170.76 -23.03 -14.84 5.62 -151.07 -28.35 -4.85 -0.29 0.00 +fep_098.en 2 89 0.020000 234.99 2.72 244.52 0.73 0.00 -51.80 38.82 57.49 68.42 -112.42 -29.22 3.12 -0.37 0.00 +fep_098.en 1 89 0.980000 -567.22 -381.96 7.68 0.89 0.02 -170.76 -23.09 -14.84 5.59 -151.07 -28.37 -4.85 -0.30 0.00 +fep_098.en 2 89 0.020000 234.96 2.84 244.47 0.71 0.00 -51.80 38.73 57.50 68.33 -112.42 -29.22 3.12 -0.37 0.00 +--> Name of file number 3: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_096.en 1 89 0.960000 -569.70 -384.19 7.31 0.60 0.01 -170.93 -22.49 -15.27 5.66 -151.42 -29.12 -4.25 0.97 0.00 +fep_096.en 2 89 0.040000 227.06 -0.21 237.42 1.47 0.00 -49.41 37.79 56.76 66.81 -112.30 -29.91 6.13 0.89 0.00 +fep_096.en 1 89 0.960000 -559.38 -384.19 7.31 0.60 0.01 -168.79 -14.30 -15.27 5.66 -149.27 -20.93 -4.25 0.97 0.00 +fep_096.en 2 89 0.040000 235.43 -0.21 237.42 1.47 0.00 -49.28 46.03 56.76 66.81 -112.17 -21.68 6.13 0.89 0.00 +fep_096.en 1 89 0.960000 -566.94 -384.19 7.31 0.60 0.01 -170.97 -19.68 -15.27 5.66 -151.45 -26.31 -4.25 0.97 0.00 +fep_096.en 2 89 0.040000 235.26 -0.21 237.42 1.47 0.00 -44.18 40.76 56.76 66.81 -107.07 -26.95 6.13 0.89 0.00 +fep_096.en 1 89 0.960000 -462.81 -384.19 7.31 0.60 0.01 -61.20 -25.33 -15.27 5.66 -41.68 -31.96 -4.25 0.97 0.00 +fep_096.en 2 89 0.040000 284.24 -0.21 237.42 1.47 0.00 10.61 34.94 56.76 66.81 -52.28 -32.76 6.13 0.89 0.00 +fep_096.en 1 89 0.960000 -449.72 -384.19 7.31 0.60 0.01 -59.09 -14.35 -15.27 5.66 -39.57 -20.98 -4.25 0.97 0.00 +fep_096.en 2 89 0.040000 300.80 -0.21 237.42 1.47 0.00 15.98 46.14 56.76 66.81 -46.91 -21.57 6.13 0.89 0.00 +fep_096.en 1 89 0.960000 -457.86 -384.19 7.31 0.60 0.01 -59.09 -22.49 -15.27 5.66 -39.57 -29.12 -4.25 0.97 0.00 +fep_096.en 2 89 0.040000 292.46 -0.21 237.42 1.47 0.00 15.98 37.79 56.76 66.81 -46.91 -29.91 6.13 0.89 0.00 +fep_096.en 1 89 0.960000 -561.56 -384.19 7.31 0.60 0.01 -170.93 -14.35 -15.27 5.66 -151.42 -20.98 -4.25 0.97 0.00 +fep_096.en 2 89 0.040000 235.41 -0.21 237.42 1.47 0.00 -49.41 46.14 56.76 66.81 -112.30 -21.57 6.13 0.89 0.00 +fep_096.en 1 89 0.960000 -563.43 -379.20 8.05 0.98 0.02 -170.93 -22.35 -15.27 5.74 -151.41 -29.07 -4.25 0.98 0.00 +fep_096.en 2 89 0.040000 227.18 -0.44 237.53 1.50 0.00 -49.38 37.97 56.79 66.99 -112.30 -29.91 6.13 0.89 0.00 +fep_096.en 1 89 0.960000 -566.60 -381.72 7.68 0.79 0.01 -170.93 -22.42 -15.27 5.70 -151.41 -29.10 -4.25 0.97 0.00 +fep_096.en 2 89 0.040000 227.11 -0.33 237.48 1.49 0.00 -49.40 37.88 56.77 66.90 -112.30 -29.91 6.13 0.89 0.00 +--> Name of file number 4: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_094.en 1 89 0.940000 -569.80 -384.08 7.28 0.69 0.01 -172.09 -21.60 -16.10 6.18 -153.07 -27.78 -2.93 0.00 0.00 +fep_094.en 2 89 0.060000 209.66 -12.03 231.69 1.46 0.00 -50.10 38.65 56.02 67.18 -114.09 -28.44 7.97 -0.09 0.00 +fep_094.en 1 89 0.940000 -559.69 -384.08 7.28 0.69 0.01 -169.79 -13.79 -16.10 6.18 -150.77 -19.97 -2.93 0.00 0.00 +fep_094.en 2 89 0.060000 217.60 -12.03 231.69 1.46 0.00 -49.98 46.46 56.02 67.18 -113.97 -20.64 7.97 -0.09 0.00 +fep_094.en 1 89 0.940000 -567.02 -384.08 7.28 0.69 0.01 -171.95 -18.96 -16.10 6.18 -152.93 -25.14 -2.93 0.00 0.00 +fep_094.en 2 89 0.060000 217.87 -12.03 231.69 1.46 0.00 -44.69 41.44 56.02 67.18 -108.67 -25.66 7.97 -0.09 0.00 +fep_094.en 1 89 0.940000 -461.02 -384.08 7.28 0.69 0.01 -60.20 -24.71 -16.10 6.18 -41.18 -30.90 -2.93 0.00 0.00 +fep_094.en 2 89 0.060000 269.14 -12.03 231.69 1.46 0.00 12.47 35.55 56.02 67.18 -51.51 -31.55 7.97 -0.09 0.00 +fep_094.en 1 89 0.940000 -448.14 -384.08 7.28 0.69 0.01 -57.76 -14.27 -16.10 6.18 -38.74 -20.45 -2.93 0.00 0.00 +fep_094.en 2 89 0.060000 285.27 -12.03 231.69 1.46 0.00 18.01 46.14 56.02 67.18 -45.97 -20.95 7.97 -0.09 0.00 +fep_094.en 1 89 0.940000 -455.46 -384.08 7.28 0.69 0.01 -57.76 -21.60 -16.10 6.18 -38.74 -27.78 -2.93 0.00 0.00 +fep_094.en 2 89 0.060000 277.78 -12.03 231.69 1.46 0.00 18.01 38.65 56.02 67.18 -45.97 -28.44 7.97 -0.09 0.00 +fep_094.en 1 89 0.940000 -562.47 -384.08 7.28 0.69 0.01 -172.09 -14.27 -16.10 6.18 -153.07 -20.45 -2.93 0.00 0.00 +fep_094.en 2 89 0.060000 217.16 -12.03 231.69 1.46 0.00 -50.10 46.14 56.02 67.18 -114.09 -20.95 7.97 -0.09 0.00 +fep_094.en 1 89 0.940000 -563.74 -379.34 8.05 1.06 0.02 -172.09 -21.44 -16.10 6.29 -153.07 -27.75 -2.93 0.02 0.00 +fep_094.en 2 89 0.060000 209.78 -12.25 231.81 1.50 0.00 -50.10 38.82 56.02 67.35 -114.09 -28.44 7.97 -0.09 0.00 +fep_094.en 1 89 0.940000 -566.79 -381.73 7.67 0.87 0.01 -172.09 -21.52 -16.10 6.23 -153.07 -27.77 -2.93 0.01 0.00 +fep_094.en 2 89 0.060000 209.71 -12.14 231.75 1.48 0.00 -50.10 38.73 56.02 67.26 -114.09 -28.44 7.97 -0.09 0.00 +--> Name of file number 5: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_092.en 1 89 0.920000 -570.38 -383.97 7.51 0.75 0.01 -172.76 -21.93 -16.38 6.68 -153.26 -28.84 -3.12 0.24 0.00 +fep_092.en 2 89 0.080000 195.12 -16.51 226.12 1.58 0.00 -54.79 38.71 55.32 68.05 -114.70 -29.51 4.58 0.17 0.00 +fep_092.en 1 89 0.920000 -560.81 -383.97 7.51 0.75 0.01 -170.66 -14.46 -16.38 6.68 -151.16 -21.38 -3.12 0.24 0.00 +fep_092.en 2 89 0.080000 202.49 -16.51 226.12 1.58 0.00 -54.87 46.17 55.32 68.05 -114.77 -22.05 4.58 0.17 0.00 +fep_092.en 1 89 0.920000 -567.78 -383.97 7.51 0.75 0.01 -172.61 -19.47 -16.38 6.68 -153.11 -26.39 -3.12 0.24 0.00 +fep_092.en 2 89 0.080000 202.29 -16.51 226.12 1.58 0.00 -50.20 41.29 55.32 68.05 -110.10 -26.93 4.58 0.17 0.00 +fep_092.en 1 89 0.920000 -463.07 -383.97 7.51 0.75 0.01 -63.14 -24.23 -16.38 6.68 -43.65 -31.15 -3.12 0.24 0.00 +fep_092.en 2 89 0.080000 255.39 -16.51 226.12 1.58 0.00 7.76 36.44 55.32 68.05 -52.15 -31.78 4.58 0.17 0.00 +fep_092.en 1 89 0.920000 -450.90 -383.97 7.51 0.75 0.01 -60.89 -14.31 -16.38 6.68 -41.40 -21.23 -3.12 0.24 0.00 +fep_092.en 2 89 0.080000 269.94 -16.51 226.12 1.58 0.00 12.27 46.47 55.32 68.05 -47.63 -21.75 4.58 0.17 0.00 +fep_092.en 1 89 0.920000 -458.51 -383.97 7.51 0.75 0.01 -60.89 -21.93 -16.38 6.68 -41.40 -28.84 -3.12 0.24 0.00 +fep_092.en 2 89 0.080000 262.19 -16.51 226.12 1.58 0.00 12.27 38.71 55.32 68.05 -47.63 -29.51 4.58 0.17 0.00 +fep_092.en 1 89 0.920000 -562.76 -383.97 7.51 0.75 0.01 -172.76 -14.31 -16.38 6.68 -153.26 -21.23 -3.12 0.24 0.00 +fep_092.en 2 89 0.080000 202.87 -16.51 226.12 1.58 0.00 -54.79 46.47 55.32 68.05 -114.70 -21.75 4.58 0.17 0.00 +fep_092.en 1 89 0.920000 -564.55 -379.44 8.28 1.10 0.02 -172.76 -21.75 -16.38 6.80 -153.26 -28.81 -3.12 0.26 0.00 +fep_092.en 2 89 0.080000 195.24 -16.68 226.24 1.62 0.00 -54.81 38.87 55.31 68.20 -114.70 -29.51 4.58 0.17 0.00 +fep_092.en 1 89 0.920000 -567.49 -381.73 7.90 0.93 0.01 -172.76 -21.84 -16.38 6.73 -153.26 -28.83 -3.12 0.25 0.00 +fep_092.en 2 89 0.080000 195.17 -16.60 226.18 1.60 0.00 -54.80 38.79 55.32 68.12 -114.70 -29.51 4.58 0.17 0.00 +--> Name of file number 6: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_090.en 1 89 0.900000 -568.90 -383.59 7.72 0.88 0.02 -171.76 -22.17 -16.10 6.66 -152.93 -28.32 -2.72 -0.51 0.00 +fep_090.en 2 89 0.100000 187.84 -18.69 222.42 1.80 0.00 -54.30 36.60 54.55 66.18 -114.83 -28.98 5.99 -0.59 0.00 +fep_090.en 1 89 0.900000 -558.90 -383.59 7.72 0.88 0.02 -169.33 -14.59 -16.10 6.66 -150.51 -20.75 -2.72 -0.51 0.00 +fep_090.en 2 89 0.100000 195.40 -18.69 222.42 1.80 0.00 -54.37 44.24 54.55 66.18 -114.90 -21.35 5.99 -0.59 0.00 +fep_090.en 1 89 0.900000 -566.08 -383.59 7.72 0.88 0.02 -171.50 -19.60 -16.10 6.66 -152.68 -25.75 -2.72 -0.51 0.00 +fep_090.en 2 89 0.100000 195.87 -18.69 222.42 1.80 0.00 -49.00 39.32 54.55 66.18 -109.53 -26.26 5.99 -0.59 0.00 +fep_090.en 1 89 0.900000 -460.98 -383.59 7.72 0.88 0.02 -61.32 -24.68 -16.10 6.66 -42.50 -30.83 -2.72 -0.51 0.00 +fep_090.en 2 89 0.100000 248.69 -18.69 222.42 1.80 0.00 9.04 34.12 54.55 66.18 -51.50 -31.47 5.99 -0.59 0.00 +fep_090.en 1 89 0.900000 -448.16 -383.59 7.72 0.88 0.02 -58.64 -14.54 -16.10 6.66 -39.81 -20.69 -2.72 -0.51 0.00 +fep_090.en 2 89 0.100000 264.28 -18.69 222.42 1.80 0.00 14.27 44.47 54.55 66.18 -46.26 -21.12 5.99 -0.59 0.00 +fep_090.en 1 89 0.900000 -455.78 -383.59 7.72 0.88 0.02 -58.64 -22.17 -16.10 6.66 -39.81 -28.32 -2.72 -0.51 0.00 +fep_090.en 2 89 0.100000 256.42 -18.69 222.42 1.80 0.00 14.27 36.60 54.55 66.18 -46.26 -28.98 5.99 -0.59 0.00 +fep_090.en 1 89 0.900000 -561.28 -383.59 7.72 0.88 0.02 -171.76 -14.54 -16.10 6.66 -152.93 -20.69 -2.72 -0.51 0.00 +fep_090.en 2 89 0.100000 195.71 -18.69 222.42 1.80 0.00 -54.30 44.47 54.55 66.18 -114.83 -21.12 5.99 -0.59 0.00 +fep_090.en 1 89 0.900000 -563.02 -378.98 8.48 1.22 0.02 -171.76 -22.00 -16.10 6.81 -152.93 -28.31 -2.72 -0.49 0.00 +fep_090.en 2 89 0.100000 187.97 -18.89 222.54 1.84 0.00 -54.29 36.77 54.55 66.34 -114.83 -28.98 5.99 -0.59 0.00 +fep_090.en 1 89 0.900000 -565.99 -381.31 8.10 1.05 0.02 -171.76 -22.09 -16.10 6.73 -152.93 -28.31 -2.72 -0.50 0.00 +fep_090.en 2 89 0.100000 187.90 -18.79 222.48 1.82 0.00 -54.30 36.68 54.55 66.26 -114.83 -28.98 5.99 -0.59 0.00 +--> Name of file number 7: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_088.en 1 89 0.880000 -568.97 -382.39 7.85 0.83 0.01 -174.12 -21.14 -16.57 7.43 -152.12 -27.92 -5.43 -0.66 0.00 +fep_088.en 2 89 0.120000 171.03 -29.38 218.09 2.40 0.00 -57.47 37.40 53.89 66.60 -116.11 -28.50 4.75 -0.70 0.00 +fep_088.en 1 89 0.880000 -559.30 -382.39 7.85 0.83 0.01 -171.87 -13.73 -16.57 7.43 -149.87 -20.51 -5.43 -0.66 0.00 +fep_088.en 2 89 0.120000 178.45 -29.38 218.09 2.40 0.00 -57.41 44.75 53.89 66.60 -116.05 -21.15 4.75 -0.70 0.00 +fep_088.en 1 89 0.880000 -566.65 -382.39 7.85 0.83 0.01 -174.57 -18.38 -16.57 7.43 -152.57 -25.16 -5.43 -0.66 0.00 +fep_088.en 2 89 0.120000 178.18 -29.38 218.09 2.40 0.00 -53.24 40.32 53.89 66.60 -111.88 -25.59 4.75 -0.70 0.00 +fep_088.en 1 89 0.880000 -458.70 -382.39 7.85 0.83 0.01 -60.90 -24.10 -16.57 7.43 -38.90 -30.88 -5.43 -0.66 0.00 +fep_088.en 2 89 0.120000 233.39 -29.38 218.09 2.40 0.00 7.82 34.47 53.89 66.60 -50.82 -31.44 4.75 -0.70 0.00 +fep_088.en 1 89 0.880000 -446.72 -382.39 7.85 0.83 0.01 -59.10 -13.92 -16.57 7.43 -37.10 -20.70 -5.43 -0.66 0.00 +fep_088.en 2 89 0.120000 247.96 -29.38 218.09 2.40 0.00 12.12 44.73 53.89 66.60 -46.52 -21.17 4.75 -0.70 0.00 +fep_088.en 1 89 0.880000 -453.95 -382.39 7.85 0.83 0.01 -59.10 -21.14 -16.57 7.43 -37.10 -27.92 -5.43 -0.66 0.00 +fep_088.en 2 89 0.120000 240.63 -29.38 218.09 2.40 0.00 12.12 37.40 53.89 66.60 -46.52 -28.50 4.75 -0.70 0.00 +fep_088.en 1 89 0.880000 -561.75 -382.39 7.85 0.83 0.01 -174.12 -13.92 -16.57 7.43 -152.12 -20.70 -5.43 -0.66 0.00 +fep_088.en 2 89 0.120000 178.36 -29.38 218.09 2.40 0.00 -57.47 44.73 53.89 66.60 -116.11 -21.17 4.75 -0.70 0.00 +fep_088.en 1 89 0.880000 -563.32 -378.04 8.62 1.15 0.02 -174.13 -20.95 -16.57 7.60 -152.12 -27.90 -5.43 -0.65 0.00 +fep_088.en 2 89 0.120000 171.22 -29.51 218.21 2.44 0.00 -57.48 37.55 53.88 66.75 -116.11 -28.50 4.75 -0.70 0.00 +fep_088.en 1 89 0.880000 -566.17 -380.24 8.24 0.99 0.02 -174.13 -21.05 -16.57 7.51 -152.12 -27.91 -5.43 -0.65 0.00 +fep_088.en 2 89 0.120000 171.11 -29.45 218.15 2.42 0.00 -57.48 37.47 53.89 66.67 -116.11 -28.50 4.75 -0.70 0.00 +--> Name of file number 8: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_086.en 1 89 0.860000 -561.98 -381.41 8.24 0.74 0.01 -169.82 -19.74 -16.22 7.01 -149.05 -27.62 -4.55 0.87 0.00 +fep_086.en 2 89 0.140000 175.74 -21.52 213.80 1.40 0.00 -55.34 37.40 52.93 64.97 -110.19 -28.39 1.93 0.81 0.00 +fep_086.en 1 89 0.860000 -552.90 -381.41 8.24 0.74 0.01 -168.04 -12.44 -16.22 7.01 -147.26 -20.32 -4.55 0.87 0.00 +fep_086.en 2 89 0.140000 182.77 -21.52 213.80 1.40 0.00 -55.65 44.73 52.93 64.97 -110.51 -21.06 1.93 0.81 0.00 +fep_086.en 1 89 0.860000 -559.88 -381.41 8.24 0.74 0.01 -170.35 -17.12 -16.22 7.01 -149.57 -24.99 -4.55 0.87 0.00 +fep_086.en 2 89 0.140000 182.35 -21.52 213.80 1.40 0.00 -51.51 40.18 52.93 64.97 -106.36 -25.61 1.93 0.81 0.00 +fep_086.en 1 89 0.860000 -455.56 -381.41 8.24 0.74 0.01 -60.80 -22.34 -16.22 7.01 -40.03 -30.22 -4.55 0.87 0.00 +fep_086.en 2 89 0.140000 235.19 -21.52 213.80 1.40 0.00 6.69 34.82 52.93 64.97 -48.16 -30.97 1.93 0.81 0.00 +fep_086.en 1 89 0.860000 -444.38 -381.41 8.24 0.74 0.01 -59.55 -12.42 -16.22 7.01 -38.77 -20.30 -4.55 0.87 0.00 +fep_086.en 2 89 0.140000 248.83 -21.52 213.80 1.40 0.00 10.21 44.93 52.93 64.97 -44.64 -20.85 1.93 0.81 0.00 +fep_086.en 1 89 0.860000 -451.70 -381.41 8.24 0.74 0.01 -59.55 -19.74 -16.22 7.01 -38.77 -27.62 -4.55 0.87 0.00 +fep_086.en 2 89 0.140000 241.29 -21.52 213.80 1.40 0.00 10.21 37.40 52.93 64.97 -44.64 -28.39 1.93 0.81 0.00 +fep_086.en 1 89 0.860000 -554.66 -381.41 8.24 0.74 0.01 -169.82 -12.42 -16.22 7.01 -149.05 -20.30 -4.55 0.87 0.00 +fep_086.en 2 89 0.140000 183.28 -21.52 213.80 1.40 0.00 -55.34 44.93 52.93 64.97 -110.19 -20.85 1.93 0.81 0.00 +fep_086.en 1 89 0.860000 -556.25 -376.98 9.00 1.06 0.02 -169.82 -19.54 -16.22 7.16 -149.05 -27.59 -4.55 0.88 0.00 +fep_086.en 2 89 0.140000 175.90 -21.69 213.92 1.45 0.00 -55.33 37.55 52.94 65.13 -110.19 -28.39 1.93 0.81 0.00 +fep_086.en 1 89 0.860000 -559.13 -379.21 8.62 0.90 0.01 -169.82 -19.65 -16.22 7.08 -149.05 -27.60 -4.55 0.88 0.00 +fep_086.en 2 89 0.140000 175.81 -21.61 213.86 1.43 0.00 -55.33 37.47 52.93 65.05 -110.19 -28.39 1.93 0.81 0.00 +--> Name of file number 9: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_084.en 1 89 0.840000 -561.38 -380.11 8.68 1.30 0.01 -170.16 -21.10 -17.03 8.21 -150.38 -29.32 -2.74 0.01 0.00 +fep_084.en 2 89 0.160000 152.99 -33.21 207.30 1.92 0.00 -58.95 35.93 51.95 65.89 -114.50 -29.92 3.59 -0.04 0.00 +fep_084.en 1 89 0.840000 -551.40 -380.11 8.68 1.30 0.01 -167.90 -13.37 -17.03 8.21 -148.13 -21.59 -2.74 0.01 0.00 +fep_084.en 2 89 0.160000 160.93 -33.21 207.30 1.92 0.00 -58.72 43.64 51.95 65.89 -114.26 -22.21 3.59 -0.04 0.00 +fep_084.en 1 89 0.840000 -559.44 -380.11 8.68 1.30 0.01 -170.82 -18.50 -17.03 8.21 -151.05 -26.72 -2.74 0.01 0.00 +fep_084.en 2 89 0.160000 159.32 -33.21 207.30 1.92 0.00 -55.36 38.68 51.95 65.89 -110.91 -27.18 3.59 -0.04 0.00 +fep_084.en 1 89 0.840000 -454.68 -380.11 8.68 1.30 0.01 -61.51 -23.05 -17.03 8.21 -41.74 -31.27 -2.74 0.01 0.00 +fep_084.en 2 89 0.160000 214.98 -33.21 207.30 1.92 0.00 4.96 34.02 51.95 65.89 -50.59 -31.83 3.59 -0.04 0.00 +fep_084.en 1 89 0.840000 -442.76 -380.11 8.68 1.30 0.01 -59.93 -12.72 -17.03 8.21 -40.15 -20.94 -2.74 0.01 0.00 +fep_084.en 2 89 0.160000 229.25 -33.21 207.30 1.92 0.00 8.78 44.47 51.95 65.89 -46.77 -21.38 3.59 -0.04 0.00 +fep_084.en 1 89 0.840000 -451.15 -380.11 8.68 1.30 0.01 -59.93 -21.10 -17.03 8.21 -40.15 -29.32 -2.74 0.01 0.00 +fep_084.en 2 89 0.160000 220.71 -33.21 207.30 1.92 0.00 8.78 35.93 51.95 65.89 -46.77 -29.92 3.59 -0.04 0.00 +fep_084.en 1 89 0.840000 -552.99 -380.11 8.68 1.30 0.01 -170.16 -12.72 -17.03 8.21 -150.38 -20.94 -2.74 0.01 0.00 +fep_084.en 2 89 0.160000 161.52 -33.21 207.30 1.92 0.00 -58.95 44.47 51.95 65.89 -114.50 -21.38 3.59 -0.04 0.00 +fep_084.en 1 89 0.840000 -556.00 -376.06 9.42 1.61 0.02 -170.16 -20.83 -17.03 8.47 -150.38 -29.31 -2.74 0.02 0.00 +fep_084.en 2 89 0.160000 153.21 -33.29 207.44 1.96 0.00 -58.97 36.06 51.93 66.02 -114.50 -29.92 3.59 -0.04 0.00 +fep_084.en 1 89 0.840000 -558.71 -378.10 9.05 1.45 0.02 -170.16 -20.97 -17.03 8.33 -150.38 -29.32 -2.74 0.01 0.00 +fep_084.en 2 89 0.160000 153.09 -33.26 207.37 1.94 0.00 -58.96 36.00 51.94 65.96 -114.50 -29.92 3.59 -0.04 0.00 +--> Name of file number 10: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_082.en 1 89 0.820000 -556.14 -377.79 9.22 0.84 0.01 -167.53 -20.90 -17.19 8.71 -149.92 -29.31 -0.42 -0.30 0.00 +fep_082.en 2 89 0.180000 143.06 -41.34 203.67 2.28 0.00 -56.18 34.62 51.01 64.98 -111.67 -30.03 4.47 -0.33 0.00 +fep_082.en 1 89 0.820000 -546.19 -377.79 9.22 0.84 0.01 -165.23 -13.24 -17.19 8.71 -147.62 -21.65 -0.42 -0.30 0.00 +fep_082.en 2 89 0.180000 151.54 -41.34 203.67 2.28 0.00 -55.43 42.36 51.01 64.98 -110.92 -22.29 4.47 -0.33 0.00 +fep_082.en 1 89 0.820000 -554.25 -377.79 9.22 0.84 0.01 -168.25 -18.28 -17.19 8.71 -150.64 -26.69 -0.42 -0.30 0.00 +fep_082.en 2 89 0.180000 149.09 -41.34 203.67 2.28 0.00 -52.92 37.40 51.01 64.98 -108.41 -27.25 4.47 -0.33 0.00 +fep_082.en 1 89 0.820000 -448.33 -377.79 9.22 0.84 0.01 -57.43 -23.17 -17.19 8.71 -39.82 -31.58 -0.42 -0.30 0.00 +fep_082.en 2 89 0.180000 204.94 -41.34 203.67 2.28 0.00 7.95 32.37 51.01 64.98 -47.53 -32.27 4.47 -0.33 0.00 +fep_082.en 1 89 0.820000 -436.47 -377.79 9.22 0.84 0.01 -55.86 -12.90 -17.19 8.71 -38.25 -21.30 -0.42 -0.30 0.00 +fep_082.en 2 89 0.180000 219.47 -41.34 203.67 2.28 0.00 11.96 42.89 51.01 64.98 -43.53 -21.75 4.47 -0.33 0.00 +fep_082.en 1 89 0.820000 -444.48 -377.79 9.22 0.84 0.01 -55.86 -20.90 -17.19 8.71 -38.25 -29.31 -0.42 -0.30 0.00 +fep_082.en 2 89 0.180000 211.19 -41.34 203.67 2.28 0.00 11.96 34.62 51.01 64.98 -43.53 -30.03 4.47 -0.33 0.00 +fep_082.en 1 89 0.820000 -548.14 -377.79 9.22 0.84 0.01 -167.53 -12.90 -17.19 8.71 -149.92 -21.30 -0.42 -0.30 0.00 +fep_082.en 2 89 0.180000 151.33 -41.34 203.67 2.28 0.00 -56.18 42.89 51.01 64.98 -111.67 -21.75 4.47 -0.33 0.00 +fep_082.en 1 89 0.820000 -550.61 -373.63 9.97 1.16 0.01 -167.52 -20.60 -17.18 8.99 -149.92 -29.30 -0.42 -0.29 0.00 +fep_082.en 2 89 0.180000 143.48 -41.26 203.83 2.33 0.00 -56.18 34.76 51.01 65.12 -111.67 -30.03 4.47 -0.33 0.00 +fep_082.en 1 89 0.820000 -553.42 -375.74 9.60 1.00 0.01 -167.53 -20.76 -17.19 8.84 -149.92 -29.30 -0.42 -0.29 0.00 +fep_082.en 2 89 0.180000 143.26 -41.31 203.75 2.30 0.00 -56.18 34.69 51.01 65.04 -111.67 -30.03 4.47 -0.33 0.00 +--> Name of file number 11: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_080.en 1 89 0.800000 -554.04 -377.42 9.66 1.10 0.01 -166.61 -20.78 -17.41 9.25 -148.01 -29.90 -1.19 -0.14 0.00 +fep_080.en 2 89 0.200000 136.01 -45.44 199.22 2.17 0.00 -53.92 33.98 50.14 64.71 -110.74 -30.56 6.69 -0.17 0.00 +fep_080.en 1 89 0.800000 -543.86 -377.42 9.66 1.10 0.01 -164.27 -12.94 -17.41 9.25 -145.67 -22.06 -1.19 -0.14 0.00 +fep_080.en 2 89 0.200000 144.75 -45.44 199.22 2.17 0.00 -53.06 41.86 50.14 64.71 -109.89 -22.68 6.69 -0.17 0.00 +fep_080.en 1 89 0.800000 -552.21 -377.42 9.66 1.10 0.01 -167.61 -17.95 -17.41 9.25 -149.00 -27.07 -1.19 -0.14 0.00 +fep_080.en 2 89 0.200000 141.99 -45.44 199.22 2.17 0.00 -50.91 36.95 50.14 64.71 -107.73 -27.59 6.69 -0.17 0.00 +fep_080.en 1 89 0.800000 -445.28 -377.42 9.66 1.10 0.01 -55.89 -22.74 -17.41 9.25 -37.29 -31.86 -1.19 -0.14 0.00 +fep_080.en 2 89 0.200000 199.61 -45.44 199.22 2.17 0.00 11.60 32.06 50.14 64.71 -45.22 -32.48 6.69 -0.17 0.00 +fep_080.en 1 89 0.800000 -433.26 -377.42 9.66 1.10 0.01 -54.54 -12.07 -17.41 9.25 -35.94 -21.19 -1.19 -0.14 0.00 +fep_080.en 2 89 0.200000 214.33 -45.44 199.22 2.17 0.00 15.47 42.91 50.14 64.71 -41.35 -21.63 6.69 -0.17 0.00 +fep_080.en 1 89 0.800000 -441.97 -377.42 9.66 1.10 0.01 -54.54 -20.78 -17.41 9.25 -35.94 -29.90 -1.19 -0.14 0.00 +fep_080.en 2 89 0.200000 205.40 -45.44 199.22 2.17 0.00 15.47 33.98 50.14 64.71 -41.35 -30.56 6.69 -0.17 0.00 +fep_080.en 1 89 0.800000 -545.33 -377.42 9.66 1.10 0.01 -166.61 -12.07 -17.41 9.25 -148.01 -21.19 -1.19 -0.14 0.00 +fep_080.en 2 89 0.200000 144.93 -45.44 199.22 2.17 0.00 -53.92 42.91 50.14 64.71 -110.74 -21.63 6.69 -0.17 0.00 +fep_080.en 1 89 0.800000 -548.80 -373.53 10.38 1.40 0.02 -166.61 -20.45 -17.41 9.56 -148.01 -29.89 -1.19 -0.12 0.00 +fep_080.en 2 89 0.200000 136.46 -45.32 199.37 2.22 0.00 -53.92 34.11 50.14 64.84 -110.74 -30.56 6.69 -0.17 0.00 +fep_080.en 1 89 0.800000 -551.45 -375.50 10.02 1.25 0.01 -166.61 -20.63 -17.41 9.40 -148.01 -29.89 -1.19 -0.13 0.00 +fep_080.en 2 89 0.200000 136.22 -45.39 199.29 2.20 0.00 -53.92 34.04 50.14 64.77 -110.74 -30.56 6.69 -0.17 0.00 +--> Name of file number 12: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_078.en 1 89 0.780000 -552.43 -375.44 9.99 0.80 0.01 -168.18 -19.60 -18.08 9.41 -149.40 -28.97 -0.70 -0.04 0.00 +fep_078.en 2 89 0.220000 123.87 -48.84 193.91 2.33 0.00 -57.10 33.57 49.22 63.32 -112.45 -29.65 6.13 -0.10 0.00 +fep_078.en 1 89 0.780000 -542.95 -375.44 9.99 0.80 0.01 -166.19 -12.12 -18.08 9.41 -147.41 -21.49 -0.70 -0.04 0.00 +fep_078.en 2 89 0.220000 131.53 -48.84 193.91 2.33 0.00 -56.96 41.09 49.22 63.32 -112.30 -22.13 6.13 -0.10 0.00 +fep_078.en 1 89 0.780000 -549.30 -375.44 9.99 0.80 0.01 -167.68 -16.97 -18.08 9.41 -148.90 -26.34 -0.70 -0.04 0.00 +fep_078.en 2 89 0.220000 132.10 -48.84 193.91 2.33 0.00 -51.64 36.35 49.22 63.32 -106.99 -26.87 6.13 -0.10 0.00 +fep_078.en 1 89 0.780000 -444.86 -375.44 9.99 0.80 0.01 -58.54 -21.68 -18.08 9.41 -39.76 -31.05 -0.70 -0.04 0.00 +fep_078.en 2 89 0.220000 186.32 -48.84 193.91 2.33 0.00 7.40 31.53 49.22 63.32 -47.95 -31.69 6.13 -0.10 0.00 +fep_078.en 1 89 0.780000 -432.26 -375.44 9.99 0.80 0.01 -56.05 -11.57 -18.08 9.41 -37.27 -20.94 -0.70 -0.04 0.00 +fep_078.en 2 89 0.220000 202.23 -48.84 193.91 2.33 0.00 13.01 41.82 49.22 63.32 -42.34 -21.40 6.13 -0.10 0.00 +fep_078.en 1 89 0.780000 -440.30 -375.44 9.99 0.80 0.01 -56.05 -19.60 -18.08 9.41 -37.27 -28.97 -0.70 -0.04 0.00 +fep_078.en 2 89 0.220000 193.98 -48.84 193.91 2.33 0.00 13.01 33.57 49.22 63.32 -42.34 -29.65 6.13 -0.10 0.00 +fep_078.en 1 89 0.780000 -544.39 -375.44 9.99 0.80 0.01 -168.18 -11.57 -18.08 9.41 -149.40 -20.94 -0.70 -0.04 0.00 +fep_078.en 2 89 0.220000 132.11 -48.84 193.91 2.33 0.00 -57.10 41.82 49.22 63.32 -112.45 -21.40 6.13 -0.10 0.00 +fep_078.en 1 89 0.780000 -547.30 -371.67 10.69 1.10 0.01 -168.18 -19.26 -18.09 9.72 -149.40 -28.96 -0.69 -0.02 0.00 +fep_078.en 2 89 0.220000 124.32 -48.72 194.07 2.38 0.00 -57.10 33.69 49.22 63.44 -112.45 -29.65 6.13 -0.10 0.00 +fep_078.en 1 89 0.780000 -549.90 -373.58 10.34 0.95 0.01 -168.18 -19.44 -18.09 9.56 -149.40 -28.97 -0.70 -0.03 0.00 +fep_078.en 2 89 0.220000 124.08 -48.79 193.99 2.35 0.00 -57.10 33.63 49.22 63.38 -112.45 -29.65 6.13 -0.10 0.00 +--> Name of file number 13: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_076.en 1 89 0.760000 -551.47 -372.49 10.68 0.79 0.01 -171.73 -18.72 -18.24 10.08 -153.62 -28.61 0.13 -0.19 0.00 +fep_076.en 2 89 0.240000 114.14 -52.75 188.49 2.82 0.00 -58.35 33.94 47.98 63.46 -115.24 -29.33 8.91 -0.20 0.00 +fep_076.en 1 89 0.760000 -541.76 -372.49 10.68 0.79 0.01 -169.45 -11.30 -18.24 10.08 -151.34 -21.18 0.13 -0.19 0.00 +fep_076.en 2 89 0.240000 121.75 -52.75 188.49 2.82 0.00 -58.24 41.44 47.98 63.46 -115.13 -21.83 8.91 -0.20 0.00 +fep_076.en 1 89 0.760000 -548.47 -372.49 10.68 0.79 0.01 -171.40 -16.06 -18.24 10.08 -153.29 -25.95 0.13 -0.19 0.00 +fep_076.en 2 89 0.240000 121.92 -52.75 188.49 2.82 0.00 -53.38 36.74 47.98 63.46 -110.26 -26.52 8.91 -0.20 0.00 +fep_076.en 1 89 0.760000 -441.41 -372.49 10.68 0.79 0.01 -59.47 -20.93 -18.24 10.08 -41.35 -30.82 0.13 -0.19 0.00 +fep_076.en 2 89 0.240000 177.60 -52.75 188.49 2.82 0.00 7.29 31.75 47.98 63.46 -49.60 -31.51 8.91 -0.20 0.00 +fep_076.en 1 89 0.760000 -428.71 -372.49 10.68 0.79 0.01 -56.85 -10.85 -18.24 10.08 -38.74 -20.73 0.13 -0.19 0.00 +fep_076.en 2 89 0.240000 192.99 -52.75 188.49 2.82 0.00 12.37 42.06 47.98 63.46 -44.51 -21.20 8.91 -0.20 0.00 +fep_076.en 1 89 0.760000 -436.58 -372.49 10.68 0.79 0.01 -56.85 -18.72 -18.24 10.08 -38.74 -28.61 0.13 -0.19 0.00 +fep_076.en 2 89 0.240000 184.87 -52.75 188.49 2.82 0.00 12.37 33.94 47.98 63.46 -44.51 -29.33 8.91 -0.20 0.00 +fep_076.en 1 89 0.760000 -543.59 -372.49 10.68 0.79 0.01 -171.73 -10.85 -18.24 10.08 -153.62 -20.73 0.13 -0.19 0.00 +fep_076.en 2 89 0.240000 122.26 -52.75 188.49 2.82 0.00 -58.35 42.06 47.98 63.46 -115.24 -21.20 8.91 -0.20 0.00 +fep_076.en 1 89 0.760000 -546.55 -368.92 11.37 1.08 0.01 -171.73 -18.36 -18.24 10.42 -153.62 -28.60 0.13 -0.18 0.00 +fep_076.en 2 89 0.240000 114.68 -52.52 188.65 2.86 0.00 -58.35 34.05 47.98 63.58 -115.24 -29.33 8.91 -0.20 0.00 +fep_076.en 1 89 0.760000 -549.04 -370.73 11.03 0.94 0.01 -171.73 -18.55 -18.24 10.24 -153.62 -28.60 0.13 -0.19 0.00 +fep_076.en 2 89 0.240000 114.40 -52.65 188.57 2.84 0.00 -58.35 33.99 47.98 63.52 -115.24 -29.33 8.91 -0.20 0.00 +--> Name of file number 14: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_074.en 1 89 0.740000 -551.67 -370.44 11.35 0.79 0.01 -175.30 -18.07 -18.93 11.23 -153.85 -29.50 -2.52 0.20 0.00 +fep_074.en 2 89 0.260000 88.82 -62.42 183.60 3.07 0.00 -69.45 34.03 46.99 63.77 -118.08 -30.09 1.63 0.35 0.00 +fep_074.en 1 89 0.740000 -541.87 -370.44 11.35 0.79 0.01 -172.94 -10.64 -18.93 11.23 -151.49 -22.06 -2.52 0.20 0.00 +fep_074.en 2 89 0.260000 96.68 -62.42 183.60 3.07 0.00 -69.04 41.48 46.99 63.77 -117.67 -22.64 1.63 0.35 0.00 +fep_074.en 1 89 0.740000 -548.85 -370.44 11.35 0.79 0.01 -174.97 -15.60 -18.93 11.23 -153.51 -27.02 -2.52 0.20 0.00 +fep_074.en 2 89 0.260000 96.49 -62.42 183.60 3.07 0.00 -64.40 36.64 46.99 63.77 -113.03 -27.47 1.63 0.35 0.00 +fep_074.en 1 89 0.740000 -443.28 -370.44 11.35 0.79 0.01 -65.16 -19.83 -18.93 11.23 -43.71 -31.26 -2.52 0.20 0.00 +fep_074.en 2 89 0.260000 152.58 -62.42 183.60 3.07 0.00 -3.97 32.30 46.99 63.77 -52.60 -31.82 1.63 0.35 0.00 +fep_074.en 1 89 0.740000 -430.67 -370.44 11.35 0.79 0.01 -62.47 -9.91 -18.93 11.23 -41.01 -21.34 -2.52 0.20 0.00 +fep_074.en 2 89 0.260000 168.11 -62.42 183.60 3.07 0.00 1.49 42.37 46.99 63.77 -47.14 -21.75 1.63 0.35 0.00 +fep_074.en 1 89 0.740000 -438.83 -370.44 11.35 0.79 0.01 -62.47 -18.07 -18.93 11.23 -41.01 -29.50 -2.52 0.20 0.00 +fep_074.en 2 89 0.260000 159.76 -62.42 183.60 3.07 0.00 1.49 34.03 46.99 63.77 -47.14 -30.09 1.63 0.35 0.00 +fep_074.en 1 89 0.740000 -543.51 -370.44 11.35 0.79 0.01 -175.30 -9.91 -18.93 11.23 -153.85 -21.34 -2.52 0.20 0.00 +fep_074.en 2 89 0.260000 97.17 -62.42 183.60 3.07 0.00 -69.45 42.37 46.99 63.77 -118.08 -21.75 1.63 0.35 0.00 +fep_074.en 1 89 0.740000 -546.61 -366.95 12.08 1.07 0.01 -175.30 -17.52 -18.93 11.76 -153.85 -29.50 -2.52 0.22 0.00 +fep_074.en 2 89 0.260000 89.62 -61.97 183.79 3.12 0.00 -69.45 34.13 46.99 63.88 -118.08 -30.09 1.63 0.35 0.00 +fep_074.en 1 89 0.740000 -549.18 -368.72 11.72 0.93 0.01 -175.30 -17.82 -18.93 11.47 -153.85 -29.50 -2.52 0.21 0.00 +fep_074.en 2 89 0.260000 89.20 -62.21 183.69 3.10 0.00 -69.45 34.08 46.99 63.82 -118.08 -30.09 1.63 0.35 0.00 +--> Name of file number 15: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_072.en 1 89 0.720000 -544.79 -367.55 12.08 0.92 0.01 -174.55 -15.69 -19.32 11.89 -151.25 -27.80 -3.98 0.22 0.00 +fep_072.en 2 89 0.280000 76.21 -66.63 180.86 1.88 0.00 -75.47 35.58 45.77 63.31 -116.36 -28.38 -4.89 0.65 0.00 +fep_072.en 1 89 0.720000 -534.61 -367.55 12.08 0.92 0.01 -172.06 -8.00 -19.32 11.89 -148.76 -20.11 -3.98 0.22 0.00 +fep_072.en 2 89 0.280000 84.37 -66.63 180.86 1.88 0.00 -74.96 43.23 45.77 63.31 -115.84 -20.73 -4.89 0.65 0.00 +fep_072.en 1 89 0.720000 -541.51 -367.55 12.08 0.92 0.01 -174.04 -12.92 -19.32 11.89 -150.74 -25.03 -3.98 0.22 0.00 +fep_072.en 2 89 0.280000 84.60 -66.63 180.86 1.88 0.00 -70.02 38.52 45.77 63.31 -110.90 -25.45 -4.89 0.65 0.00 +fep_072.en 1 89 0.720000 -438.39 -367.55 12.08 0.92 0.01 -65.93 -17.90 -19.32 11.89 -42.63 -30.01 -3.98 0.22 0.00 +fep_072.en 2 89 0.280000 138.30 -66.63 180.86 1.88 0.00 -11.21 33.40 45.77 63.31 -52.09 -30.56 -4.89 0.65 0.00 +fep_072.en 1 89 0.720000 -424.93 -367.55 12.08 0.92 0.01 -62.93 -7.45 -19.32 11.89 -39.63 -19.56 -3.98 0.22 0.00 +fep_072.en 2 89 0.280000 154.85 -66.63 180.86 1.88 0.00 -5.24 43.98 45.77 63.31 -46.12 -19.98 -4.89 0.65 0.00 +fep_072.en 1 89 0.720000 -433.17 -367.55 12.08 0.92 0.01 -62.93 -15.69 -19.32 11.89 -39.63 -27.80 -3.98 0.22 0.00 +fep_072.en 2 89 0.280000 146.45 -66.63 180.86 1.88 0.00 -5.24 35.58 45.77 63.31 -46.12 -28.38 -4.89 0.65 0.00 +fep_072.en 1 89 0.720000 -536.55 -367.55 12.08 0.92 0.01 -174.55 -7.45 -19.32 11.89 -151.25 -19.56 -3.98 0.22 0.00 +fep_072.en 2 89 0.280000 84.62 -66.63 180.86 1.88 0.00 -75.47 43.98 45.77 63.31 -116.36 -19.98 -4.89 0.65 0.00 +fep_072.en 1 89 0.720000 -540.19 -364.46 12.76 1.19 0.01 -174.55 -15.13 -19.32 12.43 -151.25 -27.80 -3.98 0.23 0.00 +fep_072.en 2 89 0.280000 77.14 -66.04 181.04 1.95 0.00 -75.49 35.67 45.76 63.40 -116.36 -28.38 -4.89 0.65 0.00 +fep_072.en 1 89 0.720000 -542.53 -366.03 12.42 1.05 0.01 -174.55 -15.43 -19.32 12.14 -151.25 -27.80 -3.98 0.22 0.00 +fep_072.en 2 89 0.280000 76.66 -66.35 180.95 1.91 0.00 -75.48 35.63 45.77 63.36 -116.36 -28.38 -4.89 0.65 0.00 +--> Name of file number 16: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_070.en 1 89 0.700000 -537.01 -364.57 13.36 1.25 0.01 -169.47 -17.58 -19.10 12.74 -153.04 -28.09 2.68 -2.23 0.00 +fep_070.en 2 89 0.300000 66.50 -71.99 176.47 3.13 0.00 -72.76 31.65 44.55 62.46 -122.50 -28.70 5.19 -2.12 0.00 +fep_070.en 1 89 0.700000 -526.90 -364.57 13.36 1.25 0.01 -167.06 -9.89 -19.10 12.74 -150.64 -20.40 2.68 -2.23 0.00 +fep_070.en 2 89 0.300000 74.77 -71.99 176.47 3.13 0.00 -72.23 39.38 44.55 62.46 -121.96 -20.96 5.19 -2.12 0.00 +fep_070.en 1 89 0.700000 -530.43 -364.57 13.36 1.25 0.01 -165.45 -15.03 -19.10 12.74 -149.02 -25.54 2.68 -2.23 0.00 +fep_070.en 2 89 0.300000 81.62 -71.99 176.47 3.13 0.00 -60.33 34.33 44.55 62.46 -110.07 -26.01 5.19 -2.12 0.00 +fep_070.en 1 89 0.700000 -429.55 -364.57 13.36 1.25 0.01 -60.14 -19.45 -19.10 12.74 -43.71 -29.97 2.68 -2.23 0.00 +fep_070.en 2 89 0.300000 130.69 -71.99 176.47 3.13 0.00 -6.73 29.81 44.55 62.46 -56.47 -30.53 5.19 -2.12 0.00 +fep_070.en 1 89 0.700000 -412.87 -364.57 13.36 1.25 0.01 -53.71 -9.21 -19.10 12.74 -37.28 -19.72 2.68 -2.23 0.00 +fep_070.en 2 89 0.300000 154.07 -71.99 176.47 3.13 0.00 6.23 40.23 44.55 62.46 -43.51 -20.12 5.19 -2.12 0.00 +fep_070.en 1 89 0.700000 -421.24 -364.57 13.36 1.25 0.01 -53.71 -17.58 -19.10 12.74 -37.28 -28.09 2.68 -2.23 0.00 +fep_070.en 2 89 0.300000 145.49 -71.99 176.47 3.13 0.00 6.23 31.65 44.55 62.46 -43.51 -28.70 5.19 -2.12 0.00 +fep_070.en 1 89 0.700000 -528.63 -364.57 13.36 1.25 0.01 -169.47 -9.21 -19.10 12.74 -153.04 -19.72 2.68 -2.23 0.00 +fep_070.en 2 89 0.300000 75.08 -71.99 176.47 3.13 0.00 -72.76 40.23 44.55 62.46 -122.50 -20.12 5.19 -2.12 0.00 +fep_070.en 1 89 0.700000 -532.46 -361.69 14.04 1.51 0.01 -169.46 -16.87 -19.09 13.45 -153.04 -28.10 2.67 -2.22 0.00 +fep_070.en 2 89 0.300000 67.61 -71.19 176.68 3.18 0.00 -72.78 31.73 44.52 62.54 -122.50 -28.70 5.19 -2.12 0.00 +fep_070.en 1 89 0.700000 -534.78 -363.15 13.70 1.38 0.01 -169.47 -17.26 -19.10 13.06 -153.04 -28.10 2.67 -2.23 0.00 +fep_070.en 2 89 0.300000 67.04 -71.60 176.58 3.15 0.00 -72.77 31.68 44.53 62.50 -122.50 -28.70 5.19 -2.12 0.00 +--> Name of file number 17: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_068.en 1 89 0.680000 -530.85 -360.04 14.25 1.19 0.01 -169.16 -17.09 -19.79 13.75 -151.51 -29.56 2.15 -1.28 0.00 +fep_068.en 2 89 0.320000 55.20 -79.81 170.88 2.95 0.00 -69.93 31.11 43.16 62.28 -117.58 -30.20 4.50 -0.97 0.00 +fep_068.en 1 89 0.680000 -520.63 -360.04 14.25 1.19 0.01 -166.51 -9.52 -19.79 13.75 -148.86 -21.99 2.15 -1.28 0.00 +fep_068.en 2 89 0.320000 63.28 -79.81 170.88 2.95 0.00 -69.45 38.71 43.16 62.28 -117.10 -22.60 4.50 -0.97 0.00 +fep_068.en 1 89 0.680000 -527.76 -360.04 14.25 1.19 0.01 -168.64 -14.53 -19.79 13.75 -150.99 -27.00 2.15 -1.28 0.00 +fep_068.en 2 89 0.320000 63.89 -79.81 170.88 2.95 0.00 -63.98 33.84 43.16 62.28 -111.63 -27.47 4.50 -0.97 0.00 +fep_068.en 1 89 0.680000 -423.92 -360.04 14.25 1.19 0.01 -60.26 -19.05 -19.79 13.75 -42.61 -31.53 2.15 -1.28 0.00 +fep_068.en 2 89 0.320000 119.05 -79.81 170.88 2.95 0.00 -4.14 29.18 43.16 62.28 -51.80 -32.13 4.50 -0.97 0.00 +fep_068.en 1 89 0.680000 -410.61 -360.04 14.25 1.19 0.01 -57.09 -8.92 -19.79 13.75 -39.44 -21.40 2.15 -1.28 0.00 +fep_068.en 2 89 0.320000 135.81 -79.81 170.88 2.95 0.00 2.28 39.51 43.16 62.28 -45.37 -21.80 4.50 -0.97 0.00 +fep_068.en 1 89 0.680000 -418.78 -360.04 14.25 1.19 0.01 -57.09 -17.09 -19.79 13.75 -39.44 -29.56 2.15 -1.28 0.00 +fep_068.en 2 89 0.320000 127.41 -79.81 170.88 2.95 0.00 2.28 31.11 43.16 62.28 -45.37 -30.20 4.50 -0.97 0.00 +fep_068.en 1 89 0.680000 -522.69 -360.04 14.25 1.19 0.01 -169.16 -8.92 -19.79 13.75 -151.51 -21.40 2.15 -1.28 0.00 +fep_068.en 2 89 0.320000 63.60 -79.81 170.88 2.95 0.00 -69.93 39.51 43.16 62.28 -117.58 -21.80 4.50 -0.97 0.00 +fep_068.en 1 89 0.680000 -526.56 -357.39 14.90 1.42 0.01 -169.16 -16.34 -19.79 14.49 -151.51 -29.56 2.15 -1.27 0.00 +fep_068.en 2 89 0.320000 56.55 -78.79 171.07 3.00 0.00 -69.92 31.18 43.17 62.36 -117.58 -30.20 4.50 -0.97 0.00 +fep_068.en 1 89 0.680000 -528.75 -358.74 14.57 1.31 0.01 -169.16 -16.74 -19.79 14.09 -151.51 -29.56 2.15 -1.27 0.00 +fep_068.en 2 89 0.320000 55.86 -79.32 170.98 2.97 0.00 -69.92 31.14 43.16 62.32 -117.58 -30.20 4.50 -0.97 0.00 +--> Name of file number 18: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_066.en 1 89 0.660000 -528.73 -354.18 14.57 1.13 0.01 -173.41 -16.85 -20.82 13.92 -155.76 -29.23 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 41.69 -84.29 165.09 2.32 0.00 -69.89 28.47 41.38 59.83 -121.70 -29.77 10.43 -1.58 0.00 +fep_066.en 1 89 0.660000 -518.80 -354.18 14.57 1.13 0.01 -171.08 -9.24 -20.82 13.92 -153.43 -21.63 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 49.50 -84.29 165.09 2.32 0.00 -69.64 36.03 41.38 59.83 -121.45 -22.22 10.43 -1.58 0.00 +fep_066.en 1 89 0.660000 -524.64 -354.18 14.57 1.13 0.01 -171.93 -14.23 -20.82 13.92 -154.28 -26.62 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 52.41 -84.29 165.09 2.32 0.00 -61.90 31.20 41.38 59.83 -113.71 -27.04 10.43 -1.58 0.00 +fep_066.en 1 89 0.660000 -422.09 -354.18 14.57 1.13 0.01 -65.00 -18.62 -20.82 13.92 -47.35 -31.00 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 104.55 -84.29 165.09 2.32 0.00 -5.30 26.73 41.38 59.83 -57.10 -31.51 10.43 -1.58 0.00 +fep_066.en 1 89 0.660000 -408.07 -354.18 14.57 1.13 0.01 -61.19 -8.40 -20.82 13.92 -43.54 -20.79 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 123.07 -84.29 165.09 2.32 0.00 2.94 37.02 41.38 59.83 -48.86 -21.23 10.43 -1.58 0.00 +fep_066.en 1 89 0.660000 -416.51 -354.18 14.57 1.13 0.01 -61.19 -16.85 -20.82 13.92 -43.54 -29.23 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 114.53 -84.29 165.09 2.32 0.00 2.94 28.47 41.38 59.83 -48.86 -29.77 10.43 -1.58 0.00 +fep_066.en 1 89 0.660000 -520.29 -354.18 14.57 1.13 0.01 -173.41 -8.40 -20.82 13.92 -155.76 -20.79 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 50.24 -84.29 165.09 2.32 0.00 -69.89 37.02 41.38 59.83 -121.70 -21.23 10.43 -1.58 0.00 +fep_066.en 1 89 0.660000 -524.60 -351.76 15.20 1.36 0.01 -173.40 -16.01 -20.81 14.75 -155.76 -29.23 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 43.17 -83.15 165.29 2.39 0.00 -69.90 28.54 41.37 59.89 -121.70 -29.77 10.43 -1.58 0.00 +fep_066.en 1 89 0.660000 -526.72 -353.00 14.89 1.25 0.01 -173.41 -16.46 -20.82 14.30 -155.76 -29.23 3.17 -1.53 0.00 +fep_066.en 2 89 0.340000 42.41 -83.74 165.19 2.36 0.00 -69.90 28.50 41.37 59.86 -121.70 -29.77 10.43 -1.58 0.00 +--> Name of file number 19: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_064.en 1 89 0.640000 -517.77 -347.94 15.96 0.83 0.00 -170.45 -16.18 -21.22 15.19 -150.84 -29.27 1.61 -2.10 0.00 +fep_064.en 2 89 0.360000 27.49 -91.04 159.93 2.24 0.00 -70.82 27.19 39.95 59.18 -116.72 -29.86 5.94 -2.13 0.00 +fep_064.en 1 89 0.640000 -507.81 -347.94 15.96 0.83 0.00 -168.23 -8.43 -21.22 15.19 -148.62 -21.53 1.61 -2.10 0.00 +fep_064.en 2 89 0.360000 35.62 -91.04 159.93 2.24 0.00 -70.40 34.89 39.95 59.18 -116.30 -22.15 5.94 -2.13 0.00 +fep_064.en 1 89 0.640000 -514.83 -347.94 15.96 0.83 0.00 -170.21 -13.47 -21.22 15.19 -150.60 -26.57 1.61 -2.10 0.00 +fep_064.en 2 89 0.360000 36.04 -91.04 159.93 2.24 0.00 -65.14 30.05 39.95 59.18 -111.03 -26.99 5.94 -2.13 0.00 +fep_064.en 1 89 0.640000 -411.35 -347.94 15.96 0.83 0.00 -62.28 -17.92 -21.22 15.19 -42.67 -31.01 1.61 -2.10 0.00 +fep_064.en 2 89 0.360000 90.94 -91.04 159.93 2.24 0.00 -5.66 25.48 39.95 59.18 -51.56 -31.56 5.94 -2.13 0.00 +fep_064.en 1 89 0.640000 -398.44 -347.94 15.96 0.83 0.00 -59.82 -7.47 -21.22 15.19 -40.21 -20.57 1.61 -2.10 0.00 +fep_064.en 2 89 0.360000 107.62 -91.04 159.93 2.24 0.00 0.44 36.05 39.95 59.18 -45.45 -21.00 5.94 -2.13 0.00 +fep_064.en 1 89 0.640000 -407.14 -347.94 15.96 0.83 0.00 -59.82 -16.18 -21.22 15.19 -40.21 -29.27 1.61 -2.10 0.00 +fep_064.en 2 89 0.360000 98.76 -91.04 159.93 2.24 0.00 0.44 27.19 39.95 59.18 -45.45 -29.86 5.94 -2.13 0.00 +fep_064.en 1 89 0.640000 -509.07 -347.94 15.96 0.83 0.00 -170.45 -7.47 -21.22 15.19 -150.84 -20.57 1.61 -2.10 0.00 +fep_064.en 2 89 0.360000 36.35 -91.04 159.93 2.24 0.00 -70.82 36.05 39.95 59.18 -116.72 -21.00 5.94 -2.13 0.00 +fep_064.en 1 89 0.640000 -513.87 -345.84 16.57 1.05 0.01 -170.44 -15.22 -21.21 16.14 -150.84 -29.27 1.61 -2.09 0.00 +fep_064.en 2 89 0.360000 29.36 -89.52 160.14 2.32 0.00 -70.83 27.24 39.94 59.23 -116.72 -29.86 5.94 -2.13 0.00 +fep_064.en 1 89 0.640000 -515.87 -346.91 16.27 0.94 0.00 -170.45 -15.73 -21.22 15.64 -150.84 -29.27 1.61 -2.09 0.00 +fep_064.en 2 89 0.360000 28.41 -90.30 160.04 2.28 0.00 -70.83 27.21 39.94 59.20 -116.72 -29.86 5.94 -2.13 0.00 +--> Name of file number 20: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_062.en 1 89 0.620000 -510.84 -341.60 16.71 0.91 0.00 -173.28 -13.58 -22.02 15.71 -147.85 -28.95 -3.42 -0.34 0.00 +fep_062.en 2 89 0.380000 6.48 -94.96 155.55 2.11 0.00 -84.47 28.25 38.54 57.70 -113.25 -29.61 -9.77 0.16 0.00 +fep_062.en 1 89 0.620000 -500.91 -341.60 16.71 0.91 0.00 -170.73 -6.21 -22.02 15.71 -145.29 -21.58 -3.42 -0.34 0.00 +fep_062.en 2 89 0.380000 14.03 -94.96 155.55 2.11 0.00 -84.28 35.61 38.54 57.70 -113.06 -22.25 -9.77 0.16 0.00 +fep_062.en 1 89 0.620000 -508.49 -341.60 16.71 0.91 0.00 -173.37 -11.14 -22.02 15.71 -147.94 -26.51 -3.42 -0.34 0.00 +fep_062.en 2 89 0.380000 14.02 -94.96 155.55 2.11 0.00 -79.53 30.84 38.54 57.70 -108.30 -27.02 -9.77 0.16 0.00 +fep_062.en 1 89 0.620000 -404.42 -341.60 16.71 0.91 0.00 -65.41 -15.03 -22.02 15.71 -39.97 -30.40 -3.42 -0.34 0.00 +fep_062.en 2 89 0.380000 70.34 -94.96 155.55 2.11 0.00 -19.20 26.84 38.54 57.70 -47.98 -31.02 -9.77 0.16 0.00 +fep_062.en 1 89 0.620000 -392.14 -341.60 16.71 0.91 0.00 -62.94 -5.22 -22.02 15.71 -37.51 -20.59 -3.42 -0.34 0.00 +fep_062.en 2 89 0.380000 85.42 -94.96 155.55 2.11 0.00 -14.07 36.79 38.54 57.70 -42.84 -21.07 -9.77 0.16 0.00 +fep_062.en 1 89 0.620000 -400.50 -341.60 16.71 0.91 0.00 -62.94 -13.58 -22.02 15.71 -37.51 -28.95 -3.42 -0.34 0.00 +fep_062.en 2 89 0.380000 76.88 -94.96 155.55 2.11 0.00 -14.07 28.25 38.54 57.70 -42.84 -29.61 -9.77 0.16 0.00 +fep_062.en 1 89 0.620000 -502.47 -341.60 16.71 0.91 0.00 -173.28 -5.22 -22.02 15.71 -147.85 -20.59 -3.42 -0.34 0.00 +fep_062.en 2 89 0.380000 15.02 -94.96 155.55 2.11 0.00 -84.47 36.79 38.54 57.70 -113.25 -21.07 -9.77 0.16 0.00 +fep_062.en 1 89 0.620000 -507.00 -339.75 17.28 1.11 0.00 -173.30 -12.35 -22.04 16.93 -147.85 -28.95 -3.42 -0.33 0.00 +fep_062.en 2 89 0.380000 8.59 -93.21 155.76 2.19 0.00 -84.46 28.30 38.56 57.75 -113.25 -29.61 -9.77 0.16 0.00 +fep_062.en 1 89 0.620000 -508.99 -340.69 17.00 1.01 0.00 -173.29 -13.01 -22.03 16.27 -147.85 -28.95 -3.42 -0.34 0.00 +fep_062.en 2 89 0.380000 7.50 -94.11 155.66 2.15 0.00 -84.46 28.27 38.55 57.72 -113.25 -29.61 -9.77 0.16 0.00 +--> Name of file number 21: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_060.en 1 89 0.600000 -502.49 -334.52 18.32 1.04 0.00 -174.58 -12.75 -22.50 16.97 -148.31 -29.34 -3.77 -0.38 0.00 +fep_060.en 2 89 0.400000 -10.69 -102.62 150.12 1.94 0.00 -86.85 26.73 36.94 56.55 -114.13 -29.98 -9.65 0.15 0.00 +fep_060.en 1 89 0.600000 -492.46 -334.52 18.32 1.04 0.00 -172.18 -5.12 -22.50 16.97 -145.91 -21.71 -3.77 -0.38 0.00 +fep_060.en 2 89 0.400000 -2.93 -102.62 150.12 1.94 0.00 -86.70 34.33 36.94 56.55 -113.98 -22.37 -9.65 0.15 0.00 +fep_060.en 1 89 0.600000 -500.36 -334.52 18.32 1.04 0.00 -175.00 -10.21 -22.50 16.97 -148.72 -26.79 -3.77 -0.38 0.00 +fep_060.en 2 89 0.400000 -3.69 -102.62 150.12 1.94 0.00 -82.54 29.42 36.94 56.55 -109.82 -27.28 -9.65 0.15 0.00 +fep_060.en 1 89 0.600000 -395.71 -334.52 18.32 1.04 0.00 -66.24 -14.32 -22.50 16.97 -39.96 -30.91 -3.77 -0.38 0.00 +fep_060.en 2 89 0.400000 53.80 -102.62 150.12 1.94 0.00 -20.83 25.20 36.94 56.55 -48.11 -31.51 -9.65 0.15 0.00 +fep_060.en 1 89 0.600000 -383.55 -334.52 18.32 1.04 0.00 -64.25 -4.15 -22.50 16.97 -37.97 -20.73 -3.77 -0.38 0.00 +fep_060.en 2 89 0.400000 68.56 -102.62 150.12 1.94 0.00 -16.37 35.50 36.94 56.55 -43.65 -21.21 -9.65 0.15 0.00 +fep_060.en 1 89 0.600000 -392.16 -334.52 18.32 1.04 0.00 -64.25 -12.75 -22.50 16.97 -37.97 -29.34 -3.77 -0.38 0.00 +fep_060.en 2 89 0.400000 59.79 -102.62 150.12 1.94 0.00 -16.37 26.73 36.94 56.55 -43.65 -29.98 -9.65 0.15 0.00 +fep_060.en 1 89 0.600000 -493.89 -334.52 18.32 1.04 0.00 -174.58 -4.15 -22.50 16.97 -148.31 -20.73 -3.77 -0.38 0.00 +fep_060.en 2 89 0.400000 -1.92 -102.62 150.12 1.94 0.00 -86.85 35.50 36.94 56.55 -114.13 -21.21 -9.65 0.15 0.00 +fep_060.en 1 89 0.600000 -498.84 -333.03 18.87 1.23 0.00 -174.58 -11.33 -22.50 18.38 -148.31 -29.33 -3.77 -0.37 0.00 +fep_060.en 2 89 0.400000 -8.09 -100.40 150.34 2.05 0.00 -86.85 26.76 36.94 56.58 -114.13 -29.98 -9.65 0.15 0.00 +fep_060.en 1 89 0.600000 -500.74 -333.79 18.59 1.14 0.00 -174.58 -12.10 -22.50 17.61 -148.31 -29.34 -3.77 -0.38 0.00 +fep_060.en 2 89 0.400000 -9.42 -101.53 150.23 1.99 0.00 -86.85 26.74 36.94 56.56 -114.13 -29.98 -9.65 0.15 0.00 +--> Name of file number 22: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_058.en 1 89 0.580000 -491.51 -325.42 19.77 1.19 0.00 -174.67 -12.37 -23.42 17.34 -148.77 -29.47 -2.49 -0.24 0.00 +fep_058.en 2 89 0.420000 -24.12 -107.74 143.82 2.17 0.00 -87.48 25.11 35.07 54.93 -116.93 -30.20 -5.61 0.38 0.00 +fep_058.en 1 89 0.580000 -481.45 -325.42 19.77 1.19 0.00 -172.40 -4.58 -23.42 17.34 -146.50 -21.68 -2.49 -0.24 0.00 +fep_058.en 2 89 0.420000 -15.99 -107.74 143.82 2.17 0.00 -87.14 32.90 35.07 54.93 -116.60 -22.41 -5.61 0.38 0.00 +fep_058.en 1 89 0.580000 -489.43 -325.42 19.77 1.19 0.00 -175.04 -9.93 -23.42 17.34 -149.14 -27.03 -2.49 -0.24 0.00 +fep_058.en 2 89 0.420000 -17.03 -107.74 143.82 2.17 0.00 -83.00 27.73 35.07 54.93 -112.46 -27.58 -5.61 0.38 0.00 +fep_058.en 1 89 0.580000 -385.66 -325.42 19.77 1.19 0.00 -67.57 -13.62 -23.42 17.34 -41.67 -30.72 -2.49 -0.24 0.00 +fep_058.en 2 89 0.420000 40.07 -107.74 143.82 2.17 0.00 -22.07 23.90 35.07 54.93 -51.53 -31.41 -5.61 0.38 0.00 +fep_058.en 1 89 0.580000 -373.53 -325.42 19.77 1.19 0.00 -65.67 -3.39 -23.42 17.34 -39.76 -20.49 -2.49 -0.24 0.00 +fep_058.en 2 89 0.420000 55.29 -107.74 143.82 2.17 0.00 -17.26 34.30 35.07 54.93 -46.72 -21.01 -5.61 0.38 0.00 +fep_058.en 1 89 0.580000 -382.51 -325.42 19.77 1.19 0.00 -65.67 -12.37 -23.42 17.34 -39.76 -29.47 -2.49 -0.24 0.00 +fep_058.en 2 89 0.420000 46.10 -107.74 143.82 2.17 0.00 -17.26 25.11 35.07 54.93 -46.72 -30.20 -5.61 0.38 0.00 +fep_058.en 1 89 0.580000 -482.53 -325.42 19.77 1.19 0.00 -174.67 -3.39 -23.42 17.34 -148.77 -20.49 -2.49 -0.24 0.00 +fep_058.en 2 89 0.420000 -14.93 -107.74 143.82 2.17 0.00 -87.48 34.30 35.07 54.93 -116.93 -21.01 -5.61 0.38 0.00 +fep_058.en 1 89 0.580000 -488.07 -324.16 20.29 1.37 0.00 -174.67 -10.89 -23.42 18.79 -148.77 -29.47 -2.49 -0.21 0.00 +fep_058.en 2 89 0.420000 -21.17 -105.18 144.06 2.27 0.00 -87.47 25.14 35.07 54.96 -116.93 -30.20 -5.61 0.38 0.00 +fep_058.en 1 89 0.580000 -489.86 -324.81 20.03 1.28 0.00 -174.67 -11.69 -23.42 18.01 -148.77 -29.47 -2.49 -0.22 0.00 +fep_058.en 2 89 0.420000 -22.67 -106.48 143.94 2.22 0.00 -87.47 25.13 35.07 54.94 -116.93 -30.20 -5.61 0.38 0.00 +--> Name of file number 23: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_056.en 1 89 0.560000 -481.35 -316.64 21.34 0.91 0.00 -173.94 -13.02 -24.05 17.98 -147.81 -30.57 -2.08 -0.42 0.00 +fep_056.en 2 89 0.440000 -41.65 -113.12 138.24 1.92 0.00 -90.53 21.84 33.43 52.81 -115.33 -31.28 -8.62 0.31 0.00 +fep_056.en 1 89 0.560000 -471.09 -316.64 21.34 0.91 0.00 -171.51 -5.19 -24.05 17.98 -145.38 -22.75 -2.08 -0.42 0.00 +fep_056.en 2 89 0.440000 -33.28 -113.12 138.24 1.92 0.00 -90.01 29.69 33.43 52.81 -114.81 -23.44 -8.62 0.31 0.00 +fep_056.en 1 89 0.560000 -478.50 -316.64 21.34 0.91 0.00 -173.67 -10.44 -24.05 17.98 -147.55 -28.00 -2.08 -0.42 0.00 +fep_056.en 2 89 0.440000 -33.49 -113.12 138.24 1.92 0.00 -85.11 24.58 33.43 52.81 -109.91 -28.54 -8.62 0.31 0.00 +fep_056.en 1 89 0.560000 -376.19 -316.64 21.34 0.91 0.00 -67.66 -14.14 -24.05 17.98 -41.53 -31.70 -2.08 -0.42 0.00 +fep_056.en 2 89 0.440000 21.83 -113.12 138.24 1.92 0.00 -25.96 20.75 33.43 52.81 -50.77 -32.37 -8.62 0.31 0.00 +fep_056.en 1 89 0.560000 -363.08 -316.64 21.34 0.91 0.00 -64.95 -3.74 -24.05 17.98 -38.82 -21.30 -2.08 -0.42 0.00 +fep_056.en 2 89 0.440000 38.35 -113.12 138.24 1.92 0.00 -20.02 31.34 33.43 52.81 -44.82 -21.79 -8.62 0.31 0.00 +fep_056.en 1 89 0.560000 -372.36 -316.64 21.34 0.91 0.00 -64.95 -13.02 -24.05 17.98 -38.82 -30.57 -2.08 -0.42 0.00 +fep_056.en 2 89 0.440000 28.86 -113.12 138.24 1.92 0.00 -20.02 21.84 33.43 52.81 -44.82 -31.28 -8.62 0.31 0.00 +fep_056.en 1 89 0.560000 -472.07 -316.64 21.34 0.91 0.00 -173.94 -3.74 -24.05 17.98 -147.81 -21.30 -2.08 -0.42 0.00 +fep_056.en 2 89 0.440000 -32.16 -113.12 138.24 1.92 0.00 -90.53 31.34 33.43 52.81 -115.33 -21.79 -8.62 0.31 0.00 +fep_056.en 1 89 0.560000 -477.97 -315.61 21.85 1.09 0.00 -173.93 -11.38 -24.03 19.61 -147.81 -30.57 -2.08 -0.41 0.00 +fep_056.en 2 89 0.440000 -38.32 -110.18 138.49 2.04 0.00 -90.54 21.87 33.41 52.83 -115.33 -31.28 -8.62 0.31 0.00 +fep_056.en 1 89 0.560000 -479.74 -316.14 21.60 1.00 0.00 -173.93 -12.26 -24.04 18.73 -147.81 -30.57 -2.08 -0.42 0.00 +fep_056.en 2 89 0.440000 -40.00 -111.66 138.37 1.98 0.00 -90.54 21.85 33.42 52.82 -115.33 -31.28 -8.62 0.31 0.00 +--> Name of file number 24: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_054.en 1 89 0.540000 -470.47 -305.45 23.76 1.06 0.00 -178.63 -11.22 -24.45 18.60 -147.01 -29.29 -7.17 -0.53 0.00 +fep_054.en 2 89 0.460000 -61.58 -117.04 132.52 1.60 0.00 -99.21 20.54 31.60 50.35 -115.39 -30.04 -15.41 0.24 0.00 +fep_054.en 1 89 0.540000 -460.33 -305.45 23.76 1.06 0.00 -176.06 -3.65 -24.45 18.60 -144.44 -21.72 -7.17 -0.53 0.00 +fep_054.en 2 89 0.460000 -53.74 -117.04 132.52 1.60 0.00 -98.96 28.14 31.60 50.35 -115.14 -22.45 -15.41 0.24 0.00 +fep_054.en 1 89 0.540000 -468.03 -305.45 23.76 1.06 0.00 -178.82 -8.60 -24.45 18.60 -147.19 -26.67 -7.17 -0.53 0.00 +fep_054.en 2 89 0.460000 -53.78 -117.04 132.52 1.60 0.00 -94.21 23.34 31.60 50.35 -110.39 -27.24 -15.41 0.24 0.00 +fep_054.en 1 89 0.540000 -364.85 -305.45 23.76 1.06 0.00 -71.56 -12.67 -24.45 18.60 -39.94 -30.74 -7.17 -0.53 0.00 +fep_054.en 2 89 0.460000 2.71 -117.04 132.52 1.60 0.00 -33.50 19.13 31.60 50.35 -49.68 -31.46 -15.41 0.24 0.00 +fep_054.en 1 89 0.540000 -352.26 -305.45 23.76 1.06 0.00 -69.17 -2.47 -24.45 18.60 -37.55 -20.55 -7.17 -0.53 0.00 +fep_054.en 2 89 0.460000 18.35 -117.04 132.52 1.60 0.00 -28.25 29.52 31.60 50.35 -44.43 -21.07 -15.41 0.24 0.00 +fep_054.en 1 89 0.540000 -361.01 -305.45 23.76 1.06 0.00 -69.17 -11.22 -24.45 18.60 -37.55 -29.29 -7.17 -0.53 0.00 +fep_054.en 2 89 0.460000 9.38 -117.04 132.52 1.60 0.00 -28.25 20.54 31.60 50.35 -44.43 -30.04 -15.41 0.24 0.00 +fep_054.en 1 89 0.540000 -461.73 -305.45 23.76 1.06 0.00 -178.63 -2.47 -24.45 18.60 -147.01 -20.55 -7.17 -0.53 0.00 +fep_054.en 2 89 0.460000 -52.61 -117.04 132.52 1.60 0.00 -99.21 29.52 31.60 50.35 -115.39 -21.07 -15.41 0.24 0.00 +fep_054.en 1 89 0.540000 -467.07 -304.66 24.22 1.22 0.00 -178.65 -9.20 -24.47 20.60 -147.01 -29.29 -7.17 -0.51 0.00 +fep_054.en 2 89 0.460000 -57.66 -113.54 132.77 1.74 0.00 -99.20 20.56 31.60 50.37 -115.39 -30.04 -15.41 0.24 0.00 +fep_054.en 1 89 0.540000 -468.89 -305.07 23.99 1.14 0.00 -178.64 -10.31 -24.46 19.51 -147.01 -29.29 -7.17 -0.52 0.00 +fep_054.en 2 89 0.460000 -59.65 -115.32 132.64 1.67 0.00 -99.21 20.55 31.60 50.36 -115.39 -30.04 -15.41 0.24 0.00 +--> Name of file number 25: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_052.en 1 89 0.520000 -453.38 -293.87 26.22 1.89 0.00 -175.55 -12.08 -24.69 18.74 -147.01 -29.83 -3.84 -0.98 0.00 +fep_052.en 2 89 0.480000 -69.35 -117.50 125.60 2.10 0.00 -95.44 15.89 29.39 46.73 -113.21 -30.49 -11.63 -0.35 0.00 +fep_052.en 1 89 0.520000 -443.64 -293.87 26.22 1.89 0.00 -173.29 -4.59 -24.69 18.74 -144.76 -22.34 -3.84 -0.98 0.00 +fep_052.en 2 89 0.480000 -61.55 -117.50 125.60 2.10 0.00 -95.09 23.34 29.39 46.73 -112.86 -23.04 -11.63 -0.35 0.00 +fep_052.en 1 89 0.520000 -450.70 -293.87 26.22 1.89 0.00 -175.45 -9.49 -24.69 18.74 -146.91 -27.25 -3.84 -0.98 0.00 +fep_052.en 2 89 0.480000 -61.25 -117.50 125.60 2.10 0.00 -90.08 18.63 29.39 46.73 -107.85 -27.75 -11.63 -0.35 0.00 +fep_052.en 1 89 0.520000 -347.68 -293.87 26.22 1.89 0.00 -68.83 -13.08 -24.69 18.74 -40.30 -30.84 -3.84 -0.98 0.00 +fep_052.en 2 89 0.480000 -5.50 -117.50 125.60 2.10 0.00 -30.61 14.91 29.39 46.73 -48.38 -31.46 -11.63 -0.35 0.00 +fep_052.en 1 89 0.520000 -335.25 -293.87 26.22 1.89 0.00 -66.48 -3.01 -24.69 18.74 -37.94 -20.77 -3.84 -0.98 0.00 +fep_052.en 2 89 0.480000 10.41 -117.50 125.60 2.10 0.00 -24.90 25.11 29.39 46.73 -42.67 -21.27 -11.63 -0.35 0.00 +fep_052.en 1 89 0.520000 -344.31 -293.87 26.22 1.89 0.00 -66.48 -12.08 -24.69 18.74 -37.94 -29.83 -3.84 -0.98 0.00 +fep_052.en 2 89 0.480000 1.18 -117.50 125.60 2.10 0.00 -24.90 15.89 29.39 46.73 -42.67 -30.49 -11.63 -0.35 0.00 +fep_052.en 1 89 0.520000 -444.32 -293.87 26.22 1.89 0.00 -175.55 -3.01 -24.69 18.74 -147.01 -20.77 -3.84 -0.98 0.00 +fep_052.en 2 89 0.480000 -60.13 -117.50 125.60 2.10 0.00 -95.44 25.11 29.39 46.73 -113.21 -21.27 -11.63 -0.35 0.00 +fep_052.en 1 89 0.520000 -449.91 -293.17 26.67 2.03 0.00 -175.55 -9.90 -24.69 20.89 -147.01 -29.83 -3.84 -0.96 0.00 +fep_052.en 2 89 0.480000 -65.36 -113.92 125.87 2.22 0.00 -95.44 15.90 29.40 46.75 -113.21 -30.49 -11.63 -0.35 0.00 +fep_052.en 1 89 0.520000 -451.75 -293.54 26.45 1.96 0.00 -175.55 -11.08 -24.69 19.72 -147.01 -29.83 -3.84 -0.97 0.00 +fep_052.en 2 89 0.480000 -67.38 -115.74 125.74 2.16 0.00 -95.44 15.90 29.40 46.74 -113.21 -30.49 -11.63 -0.35 0.00 +--> Name of file number 26: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_050.en 1 89 0.500000 -440.31 -280.49 28.61 1.22 0.00 -178.35 -11.30 -25.33 18.97 -147.21 -29.61 -5.80 -0.66 0.00 +fep_050.en 2 89 0.500000 -86.57 -119.23 118.04 1.37 0.00 -99.61 12.86 27.64 43.36 -116.00 -30.32 -11.25 -0.18 0.00 +fep_050.en 1 89 0.500000 -430.91 -280.49 28.61 1.22 0.00 -176.46 -3.79 -25.33 18.97 -145.33 -22.10 -5.80 -0.66 0.00 +fep_050.en 2 89 0.500000 -79.23 -119.23 118.04 1.37 0.00 -99.77 20.35 27.64 43.36 -116.16 -22.83 -11.25 -0.18 0.00 +fep_050.en 1 89 0.500000 -437.28 -280.49 28.61 1.22 0.00 -177.84 -8.78 -25.33 18.97 -146.70 -27.09 -5.80 -0.66 0.00 +fep_050.en 2 89 0.500000 -77.70 -119.23 118.04 1.37 0.00 -93.43 15.55 27.64 43.36 -109.82 -27.63 -11.25 -0.18 0.00 +fep_050.en 1 89 0.500000 -335.32 -280.49 28.61 1.22 0.00 -72.30 -12.36 -25.33 18.97 -41.16 -30.68 -5.80 -0.66 0.00 +fep_050.en 2 89 0.500000 -23.12 -119.23 118.04 1.37 0.00 -35.12 11.82 27.64 43.36 -51.51 -31.36 -11.25 -0.18 0.00 +fep_050.en 1 89 0.500000 -322.90 -280.49 28.61 1.22 0.00 -69.90 -2.33 -25.33 18.97 -38.76 -20.65 -5.80 -0.66 0.00 +fep_050.en 2 89 0.500000 -6.91 -119.23 118.04 1.37 0.00 -29.11 22.01 27.64 43.36 -45.49 -21.17 -11.25 -0.18 0.00 +fep_050.en 1 89 0.500000 -331.86 -280.49 28.61 1.22 0.00 -69.90 -11.30 -25.33 18.97 -38.76 -29.61 -5.80 -0.66 0.00 +fep_050.en 2 89 0.500000 -16.06 -119.23 118.04 1.37 0.00 -29.11 12.86 27.64 43.36 -45.49 -30.32 -11.25 -0.18 0.00 +fep_050.en 1 89 0.500000 -431.34 -280.49 28.61 1.22 0.00 -178.35 -2.33 -25.33 18.97 -147.21 -20.65 -5.80 -0.66 0.00 +fep_050.en 2 89 0.500000 -77.41 -119.23 118.04 1.37 0.00 -99.61 22.01 27.64 43.36 -116.00 -21.17 -11.25 -0.18 0.00 +fep_050.en 1 89 0.500000 -436.53 -279.94 29.04 1.37 0.00 -178.35 -8.66 -25.33 21.59 -147.21 -29.61 -5.80 -0.64 0.00 +fep_050.en 2 89 0.500000 -82.29 -115.39 118.32 1.52 0.00 -99.61 12.87 27.64 43.37 -116.00 -30.32 -11.25 -0.18 0.00 +fep_050.en 1 89 0.500000 -438.57 -280.23 28.82 1.30 0.00 -178.35 -10.11 -25.33 20.15 -147.21 -29.61 -5.80 -0.65 0.00 +fep_050.en 2 89 0.500000 -84.45 -117.34 118.18 1.45 0.00 -99.61 12.86 27.64 43.36 -116.00 -30.32 -11.25 -0.18 0.00 +--> Name of file number 27: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_048.en 1 89 0.480000 -422.75 -266.03 32.01 0.95 0.00 -178.68 -11.00 -25.31 18.95 -148.67 -29.52 -4.70 -0.43 0.00 +fep_048.en 2 89 0.520000 -100.41 -119.10 110.99 1.79 0.00 -104.38 10.29 25.53 40.32 -114.37 -30.15 -15.54 0.12 0.00 +fep_048.en 1 89 0.480000 -413.08 -266.03 32.01 0.95 0.00 -176.64 -3.37 -25.31 18.95 -146.63 -21.89 -4.70 -0.43 0.00 +fep_048.en 2 89 0.520000 -93.15 -119.10 110.99 1.79 0.00 -104.69 17.86 25.53 40.32 -114.69 -22.58 -15.54 0.12 0.00 +fep_048.en 1 89 0.480000 -419.19 -266.03 32.01 0.95 0.00 -177.76 -8.37 -25.31 18.95 -147.75 -26.88 -4.70 -0.43 0.00 +fep_048.en 2 89 0.520000 -91.31 -119.10 110.99 1.79 0.00 -98.09 13.10 25.53 40.32 -108.08 -27.34 -15.54 0.12 0.00 +fep_048.en 1 89 0.480000 -317.46 -266.03 32.01 0.95 0.00 -72.11 -12.28 -25.31 18.95 -42.11 -30.80 -4.70 -0.43 0.00 +fep_048.en 2 89 0.520000 -38.50 -119.10 110.99 1.79 0.00 -41.21 9.03 25.53 40.32 -51.20 -31.41 -15.54 0.12 0.00 +fep_048.en 1 89 0.480000 -304.24 -266.03 32.01 0.95 0.00 -69.16 -2.01 -25.31 18.95 -39.15 -20.53 -4.70 -0.43 0.00 +fep_048.en 2 89 0.520000 -22.13 -119.10 110.99 1.79 0.00 -35.23 19.42 25.53 40.32 -45.22 -21.02 -15.54 0.12 0.00 +fep_048.en 1 89 0.480000 -313.23 -266.03 32.01 0.95 0.00 -69.16 -11.00 -25.31 18.95 -39.15 -29.52 -4.70 -0.43 0.00 +fep_048.en 2 89 0.520000 -31.26 -119.10 110.99 1.79 0.00 -35.23 10.29 25.53 40.32 -45.22 -30.15 -15.54 0.12 0.00 +fep_048.en 1 89 0.480000 -413.76 -266.03 32.01 0.95 0.00 -178.68 -2.01 -25.31 18.95 -148.67 -20.53 -4.70 -0.43 0.00 +fep_048.en 2 89 0.520000 -91.28 -119.10 110.99 1.79 0.00 -104.38 19.42 25.53 40.32 -114.37 -21.02 -15.54 0.12 0.00 +fep_048.en 1 89 0.480000 -419.13 -265.56 32.43 1.08 0.00 -178.69 -8.39 -25.32 21.53 -148.67 -29.51 -4.70 -0.41 0.00 +fep_048.en 2 89 0.520000 -96.01 -115.11 111.26 1.93 0.00 -104.38 10.30 25.53 40.33 -114.37 -30.15 -15.54 0.12 0.00 +fep_048.en 1 89 0.480000 -421.08 -265.81 32.22 1.02 0.00 -178.68 -9.83 -25.31 20.11 -148.67 -29.51 -4.70 -0.42 0.00 +fep_048.en 2 89 0.520000 -98.24 -117.13 111.13 1.86 0.00 -104.38 10.29 25.53 40.32 -114.37 -30.15 -15.54 0.12 0.00 +--> Name of file number 28: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_046.en 1 89 0.460000 -401.78 -249.66 35.55 1.01 0.00 -178.18 -10.50 -26.51 19.73 -150.43 -29.51 -1.24 -0.72 0.00 +fep_046.en 2 89 0.540000 -120.26 -125.19 101.90 1.51 0.00 -105.31 6.82 23.40 37.24 -120.25 -30.15 -8.45 -0.26 0.00 +fep_046.en 1 89 0.460000 -392.09 -249.66 35.55 1.01 0.00 -176.16 -2.83 -26.51 19.73 -148.41 -21.84 -1.24 -0.72 0.00 +fep_046.en 2 89 0.540000 -112.65 -125.19 101.90 1.51 0.00 -105.33 14.46 23.40 37.24 -120.28 -22.51 -8.45 -0.26 0.00 +fep_046.en 1 89 0.460000 -398.46 -249.66 35.55 1.01 0.00 -177.65 -7.70 -26.51 19.73 -149.90 -26.71 -1.24 -0.72 0.00 +fep_046.en 2 89 0.540000 -111.81 -125.19 101.90 1.51 0.00 -99.83 9.79 23.40 37.24 -114.77 -27.18 -8.45 -0.26 0.00 +fep_046.en 1 89 0.460000 -295.57 -249.66 35.55 1.01 0.00 -71.05 -11.42 -26.51 19.73 -43.30 -30.43 -1.24 -0.72 0.00 +fep_046.en 2 89 0.540000 -56.33 -125.19 101.90 1.51 0.00 -40.49 5.93 23.40 37.24 -55.44 -31.04 -8.45 -0.26 0.00 +fep_046.en 1 89 0.460000 -282.56 -249.66 35.55 1.01 0.00 -68.51 -0.95 -26.51 19.73 -40.76 -19.96 -1.24 -0.72 0.00 +fep_046.en 2 89 0.540000 -40.27 -125.19 101.90 1.51 0.00 -35.04 16.54 23.40 37.24 -49.99 -20.43 -8.45 -0.26 0.00 +fep_046.en 1 89 0.460000 -292.11 -249.66 35.55 1.01 0.00 -68.51 -10.50 -26.51 19.73 -40.76 -29.51 -1.24 -0.72 0.00 +fep_046.en 2 89 0.540000 -49.99 -125.19 101.90 1.51 0.00 -35.04 6.82 23.40 37.24 -49.99 -30.15 -8.45 -0.26 0.00 +fep_046.en 1 89 0.460000 -392.23 -249.66 35.55 1.01 0.00 -178.18 -0.95 -26.51 19.73 -150.43 -19.96 -1.24 -0.72 0.00 +fep_046.en 2 89 0.540000 -110.54 -125.19 101.90 1.51 0.00 -105.31 16.54 23.40 37.24 -120.25 -20.43 -8.45 -0.26 0.00 +fep_046.en 1 89 0.460000 -398.16 -249.38 35.94 1.13 0.00 -178.18 -7.66 -26.51 22.55 -150.43 -29.51 -1.24 -0.70 0.00 +fep_046.en 2 89 0.540000 -115.26 -120.64 102.18 1.68 0.00 -105.31 6.83 23.40 37.24 -120.25 -30.15 -8.46 -0.26 0.00 +fep_046.en 1 89 0.460000 -400.11 -249.53 35.74 1.07 0.00 -178.18 -9.21 -26.51 21.01 -150.43 -29.51 -1.24 -0.71 0.00 +fep_046.en 2 89 0.540000 -117.78 -122.93 102.04 1.60 0.00 -105.31 6.83 23.40 37.24 -120.25 -30.15 -8.46 -0.26 0.00 +--> Name of file number 29: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_044.en 1 89 0.440000 -376.97 -234.91 39.39 1.29 0.00 -171.34 -11.39 -26.42 20.27 -151.30 -29.07 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -131.40 -127.20 92.80 1.10 0.00 -99.81 1.70 21.33 33.89 -125.40 -29.57 4.27 -2.62 0.00 +fep_044.en 1 89 0.440000 -367.19 -234.91 39.39 1.29 0.00 -169.32 -3.64 -26.42 20.27 -149.27 -21.32 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -123.96 -127.20 92.80 1.10 0.00 -100.16 9.50 21.33 33.89 -125.75 -21.77 4.27 -2.62 0.00 +fep_044.en 1 89 0.440000 -370.49 -234.91 39.39 1.29 0.00 -167.13 -9.12 -26.42 20.27 -147.08 -26.81 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -114.73 -127.20 92.80 1.10 0.00 -85.39 3.95 21.33 33.89 -110.98 -27.32 4.27 -2.62 0.00 +fep_044.en 1 89 0.440000 -271.41 -234.91 39.39 1.29 0.00 -64.74 -12.44 -26.42 20.27 -44.69 -30.12 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -67.80 -127.20 92.80 1.10 0.00 -35.19 0.68 21.33 33.89 -60.78 -30.59 4.27 -2.62 0.00 +fep_044.en 1 89 0.440000 -255.15 -234.91 39.39 1.29 0.00 -58.50 -2.42 -26.42 20.27 -38.45 -20.10 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -43.68 -127.20 92.80 1.10 0.00 -21.13 10.74 21.33 33.89 -46.72 -20.53 4.27 -2.62 0.00 +fep_044.en 1 89 0.440000 -264.12 -234.91 39.39 1.29 0.00 -58.50 -11.39 -26.42 20.27 -38.45 -29.07 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -52.72 -127.20 92.80 1.10 0.00 -21.13 1.70 21.33 33.89 -46.72 -29.57 4.27 -2.62 0.00 +fep_044.en 1 89 0.440000 -367.99 -234.91 39.39 1.29 0.00 -171.34 -2.42 -26.42 20.27 -151.30 -20.10 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -122.36 -127.20 92.80 1.10 0.00 -99.81 10.74 21.33 33.89 -125.40 -20.53 4.27 -2.62 0.00 +fep_044.en 1 89 0.440000 -373.07 -234.68 39.79 1.41 0.00 -171.35 -8.22 -26.43 23.42 -151.30 -29.07 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -126.08 -122.35 93.10 1.28 0.00 -99.80 1.71 21.33 33.90 -125.40 -29.57 4.26 -2.62 0.00 +fep_044.en 1 89 0.440000 -375.18 -234.81 39.59 1.35 0.00 -171.35 -9.96 -26.42 21.70 -151.30 -29.07 6.37 -2.58 0.00 +fep_044.en 2 89 0.560000 -128.77 -124.80 92.95 1.19 0.00 -99.81 1.70 21.33 33.89 -125.40 -29.57 4.27 -2.62 0.00 +--> Name of file number 30: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_042.en 1 89 0.420000 -353.48 -216.81 44.20 1.10 0.00 -171.39 -10.58 -26.72 20.03 -150.85 -28.49 6.18 -2.12 0.00 +fep_042.en 2 89 0.580000 -147.72 -129.00 84.33 0.85 0.00 -103.01 -0.88 19.09 30.16 -125.99 -28.91 3.89 -2.13 0.00 +fep_042.en 1 89 0.420000 -344.11 -216.81 44.20 1.10 0.00 -169.62 -2.98 -26.72 20.03 -149.09 -20.90 6.18 -2.12 0.00 +fep_042.en 2 89 0.580000 -140.59 -129.00 84.33 0.85 0.00 -103.48 6.72 19.09 30.16 -126.46 -21.31 3.89 -2.13 0.00 +fep_042.en 1 89 0.420000 -346.98 -216.81 44.20 1.10 0.00 -166.86 -8.62 -26.72 20.03 -146.32 -26.53 6.18 -2.12 0.00 +fep_042.en 2 89 0.580000 -130.91 -129.00 84.33 0.85 0.00 -88.09 1.00 19.09 30.16 -111.07 -27.03 3.89 -2.13 0.00 +fep_042.en 1 89 0.420000 -248.99 -216.81 44.20 1.10 0.00 -65.88 -11.59 -26.72 20.03 -45.34 -29.51 6.18 -2.12 0.00 +fep_042.en 2 89 0.580000 -84.66 -129.00 84.33 0.85 0.00 -38.97 -1.87 19.09 30.16 -61.95 -29.90 3.89 -2.13 0.00 +fep_042.en 1 89 0.420000 -233.13 -216.81 44.20 1.10 0.00 -59.60 -2.03 -26.72 20.03 -39.06 -19.94 6.18 -2.12 0.00 +fep_042.en 2 89 0.580000 -60.72 -129.00 84.33 0.85 0.00 -24.52 7.62 19.09 30.16 -47.50 -20.41 3.89 -2.13 0.00 +fep_042.en 1 89 0.420000 -241.69 -216.81 44.20 1.10 0.00 -59.60 -10.58 -26.72 20.03 -39.06 -28.49 6.18 -2.12 0.00 +fep_042.en 2 89 0.580000 -69.22 -129.00 84.33 0.85 0.00 -24.52 -0.88 19.09 30.16 -47.50 -28.91 3.89 -2.13 0.00 +fep_042.en 1 89 0.420000 -344.92 -216.81 44.20 1.10 0.00 -171.39 -2.03 -26.72 20.03 -150.85 -19.94 6.18 -2.12 0.00 +fep_042.en 2 89 0.580000 -139.22 -129.00 84.33 0.85 0.00 -103.01 7.62 19.09 30.16 -125.99 -20.41 3.89 -2.13 0.00 +fep_042.en 1 89 0.420000 -349.77 -216.69 44.58 1.21 0.00 -171.39 -7.48 -26.73 23.12 -150.85 -28.49 6.18 -2.11 0.00 +fep_042.en 2 89 0.580000 -142.07 -123.87 84.64 1.05 0.00 -103.01 -0.88 19.09 30.16 -125.99 -28.91 3.89 -2.13 0.00 +fep_042.en 1 89 0.420000 -351.77 -216.76 44.39 1.15 0.00 -171.39 -9.17 -26.73 21.44 -150.85 -28.49 6.18 -2.11 0.00 +fep_042.en 2 89 0.580000 -144.91 -126.45 84.48 0.95 0.00 -103.01 -0.88 19.09 30.16 -125.99 -28.91 3.89 -2.13 0.00 +--> Name of file number 31: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_040.en 1 89 0.400000 -333.77 -201.98 49.94 0.79 0.00 -171.01 -11.51 -26.67 20.47 -148.88 -29.62 4.53 -2.36 0.00 +fep_040.en 2 89 0.600000 -167.43 -130.51 74.93 0.68 0.00 -107.94 -4.59 17.22 27.70 -126.37 -29.92 1.21 -2.37 0.00 +fep_040.en 1 89 0.400000 -324.59 -201.98 49.94 0.79 0.00 -169.35 -3.99 -26.67 20.47 -147.21 -22.10 4.53 -2.36 0.00 +fep_040.en 2 89 0.600000 -160.19 -130.51 74.93 0.68 0.00 -108.17 2.88 17.22 27.70 -126.60 -22.45 1.21 -2.37 0.00 +fep_040.en 1 89 0.400000 -327.19 -201.98 49.94 0.79 0.00 -166.31 -9.64 -26.67 20.47 -144.17 -27.75 4.53 -2.36 0.00 +fep_040.en 2 89 0.600000 -149.78 -130.51 74.93 0.68 0.00 -92.02 -2.86 17.22 27.70 -110.45 -28.18 1.21 -2.37 0.00 +fep_040.en 1 89 0.400000 -229.96 -201.98 49.94 0.79 0.00 -66.50 -12.21 -26.67 20.47 -44.37 -30.32 4.53 -2.36 0.00 +fep_040.en 2 89 0.600000 -103.60 -130.51 74.93 0.68 0.00 -43.44 -5.27 17.22 27.70 -61.87 -30.59 1.21 -2.37 0.00 +fep_040.en 1 89 0.400000 -214.20 -201.98 49.94 0.79 0.00 -60.13 -2.83 -26.67 20.47 -37.99 -20.94 4.53 -2.36 0.00 +fep_040.en 2 89 0.600000 -78.72 -130.51 74.93 0.68 0.00 -27.76 3.93 17.22 27.70 -46.19 -21.39 1.21 -2.37 0.00 +fep_040.en 1 89 0.400000 -222.88 -201.98 49.94 0.79 0.00 -60.13 -11.51 -26.67 20.47 -37.99 -29.62 4.53 -2.36 0.00 +fep_040.en 2 89 0.600000 -87.25 -130.51 74.93 0.68 0.00 -27.76 -4.59 17.22 27.70 -46.19 -29.92 1.21 -2.37 0.00 +fep_040.en 1 89 0.400000 -325.09 -201.98 49.94 0.79 0.00 -171.01 -2.83 -26.67 20.47 -148.88 -20.94 4.53 -2.36 0.00 +fep_040.en 2 89 0.600000 -158.90 -130.51 74.93 0.68 0.00 -107.94 3.93 17.22 27.70 -126.37 -21.39 1.21 -2.37 0.00 +fep_040.en 1 89 0.400000 -329.90 -201.87 50.31 0.91 0.00 -171.01 -8.24 -26.66 23.72 -148.88 -29.62 4.53 -2.35 0.00 +fep_040.en 2 89 0.600000 -161.54 -125.15 75.25 0.88 0.00 -107.94 -4.59 17.21 27.70 -126.37 -29.92 1.21 -2.37 0.00 +fep_040.en 1 89 0.400000 -331.99 -201.93 50.13 0.85 0.00 -171.01 -10.02 -26.66 21.95 -148.88 -29.62 4.53 -2.36 0.00 +fep_040.en 2 89 0.600000 -164.51 -127.86 75.09 0.78 0.00 -107.94 -4.59 17.21 27.70 -126.37 -29.92 1.21 -2.37 0.00 +--> Name of file number 32: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_038.en 1 89 0.380000 -298.85 -179.07 58.39 1.19 0.00 -167.81 -11.55 -26.93 20.35 -151.01 -28.60 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -185.51 -132.35 65.02 0.65 0.00 -110.16 -8.67 14.55 23.60 -129.89 -28.95 5.17 -3.33 0.00 +fep_038.en 1 89 0.380000 -289.40 -179.07 58.39 1.19 0.00 -166.06 -3.85 -26.93 20.35 -149.26 -20.90 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -178.08 -132.35 65.02 0.65 0.00 -110.50 -0.91 14.55 23.60 -130.22 -21.18 5.17 -3.33 0.00 +fep_038.en 1 89 0.380000 -292.26 -179.07 58.39 1.19 0.00 -163.08 -9.70 -26.93 20.35 -146.28 -26.75 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -167.72 -132.35 65.02 0.65 0.00 -94.03 -7.02 14.55 23.60 -113.75 -27.29 5.17 -3.33 0.00 +fep_038.en 1 89 0.380000 -194.41 -179.07 58.39 1.19 0.00 -62.45 -12.47 -26.93 20.35 -45.65 -29.52 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -121.69 -132.35 65.02 0.65 0.00 -45.45 -9.56 14.55 23.60 -65.17 -29.83 5.17 -3.33 0.00 +fep_038.en 1 89 0.380000 -178.36 -179.07 58.39 1.19 0.00 -55.96 -2.92 -26.93 20.35 -39.16 -19.97 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -96.47 -132.35 65.02 0.65 0.00 -29.65 -0.14 14.55 23.60 -49.38 -20.41 5.17 -3.33 0.00 +fep_038.en 1 89 0.380000 -186.99 -179.07 58.39 1.19 0.00 -55.96 -11.55 -26.93 20.35 -39.16 -28.60 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -105.00 -132.35 65.02 0.65 0.00 -29.65 -8.67 14.55 23.60 -49.38 -28.95 5.17 -3.33 0.00 +fep_038.en 1 89 0.380000 -290.22 -179.07 58.39 1.19 0.00 -167.81 -2.92 -26.93 20.35 -151.01 -19.97 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -176.98 -132.35 65.02 0.65 0.00 -110.16 -0.14 14.55 23.60 -129.89 -20.41 5.17 -3.33 0.00 +fep_038.en 1 89 0.380000 -294.88 -179.10 58.72 1.29 0.00 -167.84 -7.94 -26.96 23.95 -151.01 -28.60 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -179.33 -126.68 65.32 0.85 0.00 -110.16 -8.67 14.56 23.60 -129.89 -28.95 5.17 -3.33 0.00 +fep_038.en 1 89 0.380000 -297.05 -179.09 58.55 1.24 0.00 -167.83 -9.92 -26.94 21.98 -151.01 -28.60 10.13 -3.30 0.00 +fep_038.en 2 89 0.620000 -182.45 -129.54 65.17 0.75 0.00 -110.16 -8.67 14.55 23.60 -129.89 -28.95 5.17 -3.33 0.00 +--> Name of file number 33: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_036.en 1 89 0.360000 -278.23 -164.57 65.61 1.14 0.00 -170.67 -9.75 -26.79 20.89 -151.01 -29.00 7.14 -1.64 0.00 +fep_036.en 2 89 0.640000 -200.19 -132.86 55.73 0.60 0.00 -114.16 -9.49 12.74 21.45 -128.08 -29.31 1.18 -1.63 0.00 +fep_036.en 1 89 0.360000 -269.21 -164.57 65.61 1.14 0.00 -169.29 -2.11 -26.79 20.89 -149.64 -21.36 7.14 -1.64 0.00 +fep_036.en 2 89 0.640000 -193.33 -132.86 55.73 0.60 0.00 -114.97 -1.82 12.74 21.45 -128.89 -21.64 1.18 -1.63 0.00 +fep_036.en 1 89 0.360000 -271.26 -164.57 65.61 1.14 0.00 -165.59 -7.86 -26.79 20.89 -145.94 -27.11 7.14 -1.64 0.00 +fep_036.en 2 89 0.640000 -182.05 -132.86 55.73 0.60 0.00 -97.76 -7.76 12.74 21.45 -111.68 -27.58 1.18 -1.63 0.00 +fep_036.en 1 89 0.360000 -173.91 -164.57 65.61 1.14 0.00 -65.73 -10.36 -26.79 20.89 -46.08 -29.62 7.14 -1.64 0.00 +fep_036.en 2 89 0.640000 -136.23 -132.86 55.73 0.60 0.00 -49.61 -10.08 12.74 21.45 -63.53 -29.89 1.18 -1.63 0.00 +fep_036.en 1 89 0.360000 -157.93 -164.57 65.61 1.14 0.00 -59.28 -0.83 -26.79 20.89 -39.63 -20.08 7.14 -1.64 0.00 +fep_036.en 2 89 0.640000 -111.24 -132.86 55.73 0.60 0.00 -34.03 -0.67 12.74 21.45 -47.95 -20.49 1.18 -1.63 0.00 +fep_036.en 1 89 0.360000 -166.85 -164.57 65.61 1.14 0.00 -59.28 -9.75 -26.79 20.89 -39.63 -29.00 7.14 -1.64 0.00 +fep_036.en 2 89 0.640000 -120.06 -132.86 55.73 0.60 0.00 -34.03 -9.49 12.74 21.45 -47.95 -29.31 1.18 -1.63 0.00 +fep_036.en 1 89 0.360000 -269.31 -164.57 65.61 1.14 0.00 -170.67 -0.83 -26.79 20.89 -151.01 -20.08 7.14 -1.64 0.00 +fep_036.en 2 89 0.640000 -191.37 -132.86 55.73 0.60 0.00 -114.16 -0.67 12.74 21.45 -128.08 -20.49 1.18 -1.63 0.00 +fep_036.en 1 89 0.360000 -274.08 -164.60 65.95 1.24 0.00 -170.68 -5.99 -26.80 24.64 -151.01 -29.00 7.14 -1.63 0.00 +fep_036.en 2 89 0.640000 -193.92 -127.14 56.06 0.81 0.00 -114.15 -9.49 12.75 21.45 -128.08 -29.31 1.18 -1.63 0.00 +fep_036.en 1 89 0.360000 -276.34 -164.59 65.78 1.19 0.00 -170.67 -8.05 -26.79 22.59 -151.01 -29.00 7.14 -1.64 0.00 +fep_036.en 2 89 0.640000 -197.06 -130.01 55.89 0.70 0.00 -114.16 -9.49 12.74 21.45 -128.08 -29.31 1.18 -1.63 0.00 +--> Name of file number 34: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_034.en 1 89 0.340000 -242.05 -146.87 76.00 1.39 0.00 -162.15 -10.42 -26.93 21.31 -146.83 -29.94 11.61 -1.79 0.00 +fep_034.en 2 89 0.660000 -207.39 -134.21 46.45 0.42 0.00 -106.84 -13.21 10.69 18.85 -124.95 -30.27 7.42 -1.80 0.00 +fep_034.en 1 89 0.340000 -233.02 -146.87 76.00 1.39 0.00 -161.05 -2.50 -26.93 21.31 -145.73 -22.02 11.61 -1.79 0.00 +fep_034.en 2 89 0.660000 -199.83 -134.21 46.45 0.42 0.00 -107.22 -5.27 10.69 18.85 -125.33 -22.33 7.42 -1.80 0.00 +fep_034.en 1 89 0.340000 -236.21 -146.87 76.00 1.39 0.00 -158.26 -8.48 -26.93 21.31 -142.94 -28.00 11.61 -1.79 0.00 +fep_034.en 2 89 0.660000 -190.79 -134.21 46.45 0.42 0.00 -92.04 -11.42 10.69 18.85 -110.15 -28.47 7.42 -1.80 0.00 +fep_034.en 1 89 0.340000 -138.21 -146.87 76.00 1.39 0.00 -57.83 -10.91 -26.93 21.31 -42.51 -30.43 11.61 -1.79 0.00 +fep_034.en 2 89 0.660000 -142.82 -134.21 46.45 0.42 0.00 -41.82 -13.66 10.69 18.85 -59.93 -30.71 7.42 -1.80 0.00 +fep_034.en 1 89 0.340000 -123.35 -146.87 76.00 1.39 0.00 -52.83 -1.04 -26.93 21.31 -37.51 -20.56 11.61 -1.79 0.00 +fep_034.en 2 89 0.660000 -118.65 -134.21 46.45 0.42 0.00 -27.40 -3.92 10.69 18.85 -45.51 -20.97 7.42 -1.80 0.00 +fep_034.en 1 89 0.340000 -132.73 -146.87 76.00 1.39 0.00 -52.83 -10.42 -26.93 21.31 -37.51 -29.94 11.61 -1.79 0.00 +fep_034.en 2 89 0.660000 -127.95 -134.21 46.45 0.42 0.00 -27.40 -13.21 10.69 18.85 -45.51 -30.27 7.42 -1.80 0.00 +fep_034.en 1 89 0.340000 -232.67 -146.87 76.00 1.39 0.00 -162.15 -1.04 -26.93 21.31 -146.83 -20.56 11.61 -1.79 0.00 +fep_034.en 2 89 0.660000 -198.10 -134.21 46.45 0.42 0.00 -106.84 -3.92 10.69 18.85 -124.95 -20.97 7.42 -1.80 0.00 +fep_034.en 1 89 0.340000 -237.82 -146.91 76.33 1.48 0.00 -162.15 -6.56 -26.93 25.16 -146.83 -29.94 11.61 -1.78 0.00 +fep_034.en 2 89 0.660000 -200.85 -128.24 46.80 0.64 0.00 -106.84 -13.21 10.69 18.86 -124.95 -30.27 7.42 -1.80 0.00 +fep_034.en 1 89 0.340000 -240.12 -146.90 76.17 1.44 0.00 -162.15 -8.67 -26.93 23.05 -146.83 -29.94 11.61 -1.79 0.00 +fep_034.en 2 89 0.660000 -204.15 -131.25 46.62 0.53 0.00 -106.84 -13.21 10.69 18.85 -124.95 -30.27 7.42 -1.80 0.00 +--> Name of file number 35: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_032.en 1 89 0.320000 -224.12 -129.43 85.53 0.97 0.00 -171.17 -10.02 -26.94 21.34 -151.24 -29.93 7.01 -1.42 0.00 +fep_032.en 2 89 0.680000 -226.52 -134.61 39.56 0.61 0.00 -116.47 -15.62 9.00 16.22 -130.42 -30.42 4.95 -1.42 0.00 +fep_032.en 1 89 0.320000 -215.01 -129.43 85.53 0.97 0.00 -169.85 -2.23 -26.94 21.34 -149.92 -22.14 7.01 -1.42 0.00 +fep_032.en 2 89 0.680000 -219.49 -134.61 39.56 0.61 0.00 -117.21 -7.84 9.00 16.22 -131.16 -22.65 4.95 -1.42 0.00 +fep_032.en 1 89 0.320000 -218.19 -129.43 85.53 0.97 0.00 -167.10 -8.16 -26.94 21.34 -147.17 -28.08 7.01 -1.42 0.00 +fep_032.en 2 89 0.680000 -209.94 -134.61 39.56 0.61 0.00 -101.60 -13.90 9.00 16.22 -115.55 -28.70 4.95 -1.42 0.00 +fep_032.en 1 89 0.320000 -119.91 -129.43 85.53 0.97 0.00 -66.53 -10.44 -26.94 21.34 -46.60 -30.36 7.01 -1.42 0.00 +fep_032.en 2 89 0.680000 -161.38 -134.61 39.56 0.61 0.00 -50.93 -16.01 9.00 16.22 -64.88 -30.81 4.95 -1.42 0.00 +fep_032.en 1 89 0.320000 -104.87 -129.43 85.53 0.97 0.00 -61.14 -0.80 -26.94 21.34 -41.21 -20.72 7.01 -1.42 0.00 +fep_032.en 2 89 0.680000 -137.76 -134.61 39.56 0.61 0.00 -36.81 -6.51 9.00 16.22 -50.76 -21.32 4.95 -1.42 0.00 +fep_032.en 1 89 0.320000 -114.09 -129.43 85.53 0.97 0.00 -61.14 -10.02 -26.94 21.34 -41.21 -29.93 7.01 -1.42 0.00 +fep_032.en 2 89 0.680000 -146.86 -134.61 39.56 0.61 0.00 -36.81 -15.62 9.00 16.22 -50.76 -30.42 4.95 -1.42 0.00 +fep_032.en 1 89 0.320000 -214.90 -129.43 85.53 0.97 0.00 -171.17 -0.80 -26.94 21.34 -151.24 -20.72 7.01 -1.42 0.00 +fep_032.en 2 89 0.680000 -217.42 -134.61 39.56 0.61 0.00 -116.47 -6.51 9.00 16.22 -130.42 -21.32 4.95 -1.42 0.00 +fep_032.en 1 89 0.320000 -219.73 -129.52 85.84 1.06 0.00 -171.16 -5.95 -26.94 25.40 -151.24 -29.93 7.01 -1.41 0.00 +fep_032.en 2 89 0.680000 -219.87 -128.54 39.93 0.82 0.00 -116.47 -15.61 9.00 16.23 -130.42 -30.42 4.95 -1.42 0.00 +fep_032.en 1 89 0.320000 -222.15 -129.48 85.69 1.01 0.00 -171.16 -8.21 -26.94 23.14 -151.24 -29.93 7.01 -1.42 0.00 +fep_032.en 2 89 0.680000 -223.22 -131.60 39.75 0.71 0.00 -116.47 -15.62 9.00 16.22 -130.42 -30.42 4.95 -1.42 0.00 +--> Name of file number 36: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_030.en 1 89 0.300000 -203.26 -121.58 95.67 1.65 0.00 -169.32 -9.69 -26.04 22.86 -148.16 -30.32 4.88 -2.23 0.00 +fep_030.en 2 89 0.700000 -234.21 -134.65 33.23 1.06 0.00 -116.67 -17.19 7.70 15.74 -129.85 -30.67 5.48 -2.25 0.00 +fep_030.en 1 89 0.300000 -194.11 -121.58 95.67 1.65 0.00 -168.00 -1.86 -26.04 22.86 -146.84 -22.48 4.88 -2.23 0.00 +fep_030.en 2 89 0.700000 -226.00 -134.65 33.23 1.06 0.00 -116.28 -9.37 7.70 15.74 -129.46 -22.85 5.48 -2.25 0.00 +fep_030.en 1 89 0.300000 -197.75 -121.58 95.67 1.65 0.00 -165.48 -8.01 -26.04 22.86 -144.32 -28.64 4.88 -2.23 0.00 +fep_030.en 2 89 0.700000 -217.29 -134.65 33.23 1.06 0.00 -101.27 -15.67 7.70 15.74 -114.45 -29.16 5.48 -2.25 0.00 +fep_030.en 1 89 0.300000 -99.09 -121.58 95.67 1.65 0.00 -64.97 -9.87 -26.04 22.86 -43.81 -30.50 4.88 -2.23 0.00 +fep_030.en 2 89 0.700000 -167.88 -134.65 33.23 1.06 0.00 -50.21 -17.32 7.70 15.74 -63.39 -30.80 5.48 -2.25 0.00 +fep_030.en 1 89 0.300000 -84.43 -121.58 95.67 1.65 0.00 -59.81 -0.36 -26.04 22.86 -38.65 -20.98 4.88 -2.23 0.00 +fep_030.en 2 89 0.700000 -142.76 -134.65 33.23 1.06 0.00 -34.42 -7.99 7.70 15.74 -47.60 -21.47 5.48 -2.25 0.00 +fep_030.en 1 89 0.300000 -93.76 -121.58 95.67 1.65 0.00 -59.81 -9.69 -26.04 22.86 -38.65 -30.32 4.88 -2.23 0.00 +fep_030.en 2 89 0.700000 -151.95 -134.65 33.23 1.06 0.00 -34.42 -17.19 7.70 15.74 -47.60 -30.67 5.48 -2.25 0.00 +fep_030.en 1 89 0.300000 -193.93 -121.58 95.67 1.65 0.00 -169.32 -0.36 -26.04 22.86 -148.16 -20.98 4.88 -2.23 0.00 +fep_030.en 2 89 0.700000 -225.01 -134.65 33.23 1.06 0.00 -116.67 -7.99 7.70 15.74 -129.85 -21.47 5.48 -2.25 0.00 +fep_030.en 1 89 0.300000 -198.58 -121.68 95.97 1.74 0.00 -169.33 -5.28 -26.05 27.25 -148.16 -30.31 4.88 -2.22 0.00 +fep_030.en 2 89 0.700000 -227.72 -128.68 33.58 1.24 0.00 -116.67 -17.18 7.70 15.74 -129.85 -30.67 5.48 -2.25 0.00 +fep_030.en 1 89 0.300000 -201.13 -121.63 95.82 1.69 0.00 -169.32 -7.70 -26.04 24.85 -148.16 -30.32 4.88 -2.23 0.00 +fep_030.en 2 89 0.700000 -230.98 -131.68 33.41 1.15 0.00 -116.67 -17.18 7.70 15.74 -129.85 -30.67 5.48 -2.25 0.00 +--> Name of file number 37: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_028.en 1 89 0.280000 -183.40 -107.66 107.67 1.65 0.00 -177.05 -8.02 -25.91 23.00 -151.64 -28.46 0.50 -2.56 0.00 +fep_028.en 2 89 0.720000 -248.21 -135.16 26.99 0.53 0.00 -122.88 -17.68 6.11 13.79 -131.75 -28.89 2.77 -2.58 0.00 +fep_028.en 1 89 0.280000 -174.18 -107.66 107.67 1.65 0.00 -175.43 -0.42 -25.91 23.00 -150.03 -20.86 0.50 -2.56 0.00 +fep_028.en 2 89 0.720000 -240.57 -135.16 26.99 0.53 0.00 -122.78 -10.14 6.11 13.79 -131.66 -21.35 2.77 -2.58 0.00 +fep_028.en 1 89 0.280000 -179.56 -107.66 107.67 1.65 0.00 -174.84 -6.39 -25.91 23.00 -149.43 -26.83 0.50 -2.56 0.00 +fep_028.en 2 89 0.720000 -233.63 -135.16 26.99 0.53 0.00 -109.82 -16.15 6.11 13.79 -118.70 -27.36 2.77 -2.58 0.00 +fep_028.en 1 89 0.280000 -77.28 -107.66 107.67 1.65 0.00 -70.38 -8.58 -25.91 23.00 -44.97 -29.01 0.50 -2.56 0.00 +fep_028.en 2 89 0.720000 -180.91 -135.16 26.99 0.53 0.00 -55.07 -18.19 6.11 13.79 -63.94 -29.40 2.77 -2.58 0.00 +fep_028.en 1 89 0.280000 -64.22 -107.66 107.67 1.65 0.00 -66.56 0.66 -25.91 23.00 -41.15 -19.78 0.50 -2.56 0.00 +fep_028.en 2 89 0.720000 -158.69 -135.16 26.99 0.53 0.00 -41.92 -9.13 6.11 13.79 -50.79 -20.34 2.77 -2.58 0.00 +fep_028.en 1 89 0.280000 -72.90 -107.66 107.67 1.65 0.00 -66.56 -8.02 -25.91 23.00 -41.15 -28.46 0.50 -2.56 0.00 +fep_028.en 2 89 0.720000 -167.24 -135.16 26.99 0.53 0.00 -41.92 -17.68 6.11 13.79 -50.79 -28.89 2.77 -2.58 0.00 +fep_028.en 1 89 0.280000 -174.72 -107.66 107.67 1.65 0.00 -177.05 0.66 -25.91 23.00 -151.64 -19.78 0.50 -2.56 0.00 +fep_028.en 2 89 0.720000 -239.65 -135.16 26.99 0.53 0.00 -122.88 -9.13 6.11 13.79 -131.75 -20.34 2.77 -2.58 0.00 +fep_028.en 1 89 0.280000 -178.71 -107.75 107.97 1.74 0.00 -177.03 -3.64 -25.89 27.37 -151.64 -28.46 0.50 -2.55 0.00 +fep_028.en 2 89 0.720000 -241.52 -129.06 27.35 0.75 0.00 -122.88 -17.68 6.11 13.79 -131.76 -28.89 2.77 -2.58 0.00 +fep_028.en 1 89 0.280000 -181.24 -107.71 107.82 1.70 0.00 -177.04 -6.02 -25.90 25.00 -151.64 -28.46 0.50 -2.55 0.00 +fep_028.en 2 89 0.720000 -244.88 -132.13 27.17 0.64 0.00 -122.88 -17.68 6.11 13.79 -131.76 -28.89 2.77 -2.58 0.00 +--> Name of file number 38: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_026.en 1 89 0.260000 -149.06 -97.39 115.50 1.97 0.00 -161.49 -7.67 -26.68 23.56 -149.03 -29.05 14.22 -2.18 0.00 +fep_026.en 2 89 0.740000 -249.72 -135.70 23.56 0.45 0.00 -119.25 -18.79 4.85 12.61 -130.41 -29.19 6.31 -2.20 0.00 +fep_026.en 1 89 0.260000 -140.27 -97.39 115.50 1.97 0.00 -160.52 0.16 -26.68 23.56 -148.06 -21.22 14.22 -2.18 0.00 +fep_026.en 2 89 0.740000 -242.19 -135.70 23.56 0.45 0.00 -119.59 -10.92 4.85 12.61 -130.75 -21.32 6.31 -2.20 0.00 +fep_026.en 1 89 0.260000 -144.23 -97.39 115.50 1.97 0.00 -157.80 -6.52 -26.68 23.56 -145.34 -27.90 14.22 -2.18 0.00 +fep_026.en 2 89 0.740000 -232.50 -135.70 23.56 0.45 0.00 -102.84 -17.98 4.85 12.61 -113.99 -28.39 6.31 -2.20 0.00 +fep_026.en 1 89 0.260000 -43.72 -97.39 115.50 1.97 0.00 -55.73 -8.08 -26.68 23.56 -43.28 -29.46 14.22 -2.18 0.00 +fep_026.en 2 89 0.740000 -183.38 -135.70 23.56 0.45 0.00 -52.54 -19.15 4.85 12.61 -63.70 -29.56 6.31 -2.20 0.00 +fep_026.en 1 89 0.260000 -30.09 -97.39 115.50 1.97 0.00 -51.08 0.90 -26.68 23.56 -38.62 -20.49 14.22 -2.18 0.00 +fep_026.en 2 89 0.740000 -158.63 -135.70 23.56 0.45 0.00 -36.47 -10.48 4.85 12.61 -47.63 -20.88 6.31 -2.20 0.00 +fep_026.en 1 89 0.260000 -38.65 -97.39 115.50 1.97 0.00 -51.08 -7.67 -26.68 23.56 -38.62 -29.05 14.22 -2.18 0.00 +fep_026.en 2 89 0.740000 -166.94 -135.70 23.56 0.45 0.00 -36.47 -18.79 4.85 12.61 -47.63 -29.19 6.31 -2.20 0.00 +fep_026.en 1 89 0.260000 -140.50 -97.39 115.50 1.97 0.00 -161.49 0.90 -26.68 23.56 -149.03 -20.49 14.22 -2.18 0.00 +fep_026.en 2 89 0.740000 -241.41 -135.70 23.56 0.45 0.00 -119.25 -10.48 4.85 12.61 -130.41 -20.88 6.31 -2.20 0.00 +fep_026.en 1 89 0.260000 -143.84 -97.56 115.77 2.05 0.00 -161.51 -2.60 -26.70 28.61 -149.03 -29.05 14.22 -2.17 0.00 +fep_026.en 2 89 0.740000 -242.59 -129.15 23.93 0.67 0.00 -119.25 -18.79 4.85 12.61 -130.41 -29.19 6.31 -2.20 0.00 +fep_026.en 1 89 0.260000 -146.72 -97.48 115.64 2.01 0.00 -161.50 -5.40 -26.69 25.82 -149.03 -29.05 14.22 -2.17 0.00 +fep_026.en 2 89 0.740000 -246.18 -132.45 23.75 0.56 0.00 -119.25 -18.79 4.85 12.61 -130.41 -29.19 6.31 -2.20 0.00 +--> Name of file number 39: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_024.en 1 89 0.240000 -132.67 -87.84 126.19 2.51 0.00 -167.04 -6.48 -26.36 24.39 -145.62 -29.29 4.94 -1.58 0.00 +fep_024.en 2 89 0.760000 -258.71 -136.17 18.55 0.45 0.00 -121.86 -19.69 3.68 11.40 -127.92 -29.46 2.39 -1.62 0.00 +fep_024.en 1 89 0.240000 -123.65 -87.84 126.19 2.51 0.00 -165.84 1.33 -26.36 24.39 -144.43 -21.47 4.94 -1.58 0.00 +fep_024.en 2 89 0.760000 -251.46 -136.17 18.55 0.45 0.00 -122.42 -11.87 3.68 11.40 -128.49 -21.65 2.39 -1.62 0.00 +fep_024.en 1 89 0.240000 -127.95 -87.84 126.19 2.51 0.00 -163.55 -5.25 -26.36 24.39 -142.13 -28.06 4.94 -1.58 0.00 +fep_024.en 2 89 0.760000 -241.69 -136.17 18.55 0.45 0.00 -105.75 -18.76 3.68 11.40 -111.82 -28.54 2.39 -1.62 0.00 +fep_024.en 1 89 0.240000 -28.74 -87.84 126.19 2.51 0.00 -62.93 -6.67 -26.36 24.39 -41.51 -29.47 4.94 -1.58 0.00 +fep_024.en 2 89 0.760000 -193.00 -136.17 18.55 0.45 0.00 -56.02 -19.81 3.68 11.40 -62.08 -29.59 2.39 -1.62 0.00 +fep_024.en 1 89 0.240000 -15.01 -87.84 126.19 2.51 0.00 -58.24 2.37 -26.36 24.39 -36.82 -20.43 4.94 -1.58 0.00 +fep_024.en 2 89 0.760000 -168.72 -136.17 18.55 0.45 0.00 -40.48 -11.07 3.68 11.40 -46.55 -20.85 2.39 -1.62 0.00 +fep_024.en 1 89 0.240000 -23.87 -87.84 126.19 2.51 0.00 -58.24 -6.48 -26.36 24.39 -36.82 -29.29 4.94 -1.58 0.00 +fep_024.en 2 89 0.760000 -177.34 -136.17 18.55 0.45 0.00 -40.48 -19.69 3.68 11.40 -46.55 -29.46 2.39 -1.62 0.00 +fep_024.en 1 89 0.240000 -123.81 -87.84 126.19 2.51 0.00 -167.04 2.37 -26.36 24.39 -145.62 -20.43 4.94 -1.58 0.00 +fep_024.en 2 89 0.760000 -250.09 -136.17 18.55 0.45 0.00 -121.86 -11.07 3.68 11.40 -127.92 -20.85 2.39 -1.62 0.00 +fep_024.en 1 89 0.240000 -127.43 -88.00 126.45 2.58 0.00 -167.04 -1.43 -26.36 29.42 -145.62 -29.29 4.94 -1.57 0.00 +fep_024.en 2 89 0.760000 -251.81 -129.87 18.94 0.65 0.00 -121.86 -19.69 3.67 11.40 -127.92 -29.46 2.39 -1.62 0.00 +fep_024.en 1 89 0.240000 -130.32 -87.92 126.32 2.55 0.00 -167.04 -4.22 -26.36 26.64 -145.62 -29.29 4.94 -1.58 0.00 +fep_024.en 2 89 0.760000 -255.27 -133.03 18.75 0.55 0.00 -121.86 -19.69 3.67 11.40 -127.92 -29.46 2.39 -1.62 0.00 +--> Name of file number 40: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_022.en 1 89 0.220000 -107.69 -78.30 135.09 2.24 0.00 -161.12 -5.60 -26.27 24.81 -147.53 -29.19 12.69 -1.22 0.00 +fep_022.en 2 89 0.780000 -265.67 -136.05 16.24 0.35 0.00 -125.46 -20.75 3.08 10.38 -128.75 -29.56 0.21 -1.57 0.00 +fep_022.en 1 89 0.220000 -98.61 -78.30 135.09 2.24 0.00 -159.82 2.18 -26.27 24.81 -146.23 -21.41 12.69 -1.22 0.00 +fep_022.en 2 89 0.780000 -258.64 -136.05 16.24 0.35 0.00 -126.24 -12.94 3.08 10.38 -129.53 -21.75 0.21 -1.57 0.00 +fep_022.en 1 89 0.220000 -103.09 -78.30 135.09 2.24 0.00 -158.00 -4.12 -26.27 24.81 -144.41 -27.71 12.69 -1.22 0.00 +fep_022.en 2 89 0.780000 -249.33 -136.05 16.24 0.35 0.00 -110.38 -19.49 3.08 10.38 -113.67 -28.30 0.21 -1.57 0.00 +fep_022.en 1 89 0.220000 -3.28 -78.30 135.09 2.24 0.00 -56.61 -5.69 -26.27 24.81 -43.03 -29.28 12.69 -1.22 0.00 +fep_022.en 2 89 0.780000 -198.68 -136.05 16.24 0.35 0.00 -58.43 -20.78 3.08 10.38 -61.72 -29.59 0.21 -1.57 0.00 +fep_022.en 1 89 0.220000 10.40 -78.30 135.09 2.24 0.00 -52.20 3.57 -26.27 24.81 -38.61 -20.02 12.69 -1.22 0.00 +fep_022.en 2 89 0.780000 -175.31 -136.05 16.24 0.35 0.00 -44.12 -11.72 3.08 10.38 -47.41 -20.53 0.21 -1.57 0.00 +fep_022.en 1 89 0.220000 1.23 -78.30 135.09 2.24 0.00 -52.20 -5.60 -26.27 24.81 -38.61 -29.19 12.69 -1.22 0.00 +fep_022.en 2 89 0.780000 -184.33 -136.05 16.24 0.35 0.00 -44.12 -20.75 3.08 10.38 -47.41 -29.56 0.21 -1.57 0.00 +fep_022.en 1 89 0.220000 -98.52 -78.30 135.09 2.24 0.00 -161.12 3.57 -26.27 24.81 -147.53 -20.02 12.69 -1.22 0.00 +fep_022.en 2 89 0.780000 -256.65 -136.05 16.24 0.35 0.00 -125.46 -11.72 3.08 10.38 -128.75 -20.53 0.21 -1.57 0.00 +fep_022.en 1 89 0.220000 -102.09 -78.48 135.33 2.30 0.00 -161.11 -0.13 -26.27 30.18 -147.53 -29.19 12.69 -1.12 0.00 +fep_022.en 2 89 0.780000 -258.48 -129.47 16.63 0.57 0.00 -125.46 -20.75 3.08 10.38 -128.75 -29.56 0.21 -1.57 0.00 +fep_022.en 1 89 0.220000 -105.19 -78.39 135.21 2.27 0.00 -161.11 -3.17 -26.27 27.20 -147.53 -29.19 12.69 -1.18 0.00 +fep_022.en 2 89 0.780000 -262.10 -132.79 16.44 0.46 0.00 -125.46 -20.75 3.08 10.38 -128.75 -29.56 0.21 -1.57 0.00 +--> Name of file number 41: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_020.en 1 89 0.200000 -92.89 -74.12 146.88 3.62 0.00 -163.11 -6.16 -25.77 26.41 -144.29 -31.06 6.94 -1.51 0.00 +fep_020.en 2 89 0.800000 -265.37 -135.76 12.55 0.37 0.00 -119.42 -23.11 1.92 9.95 -123.87 -31.48 2.54 -1.58 0.00 +fep_020.en 1 89 0.200000 -83.72 -74.12 146.88 3.62 0.00 -161.92 1.82 -25.77 26.41 -143.09 -23.08 6.94 -1.51 0.00 +fep_020.en 2 89 0.800000 -258.56 -135.76 12.55 0.37 0.00 -120.64 -15.08 1.92 9.95 -125.09 -23.45 2.54 -1.58 0.00 +fep_020.en 1 89 0.200000 -88.93 -74.12 146.88 3.62 0.00 -160.96 -4.35 -25.77 26.41 -142.13 -29.25 6.94 -1.51 0.00 +fep_020.en 2 89 0.800000 -249.85 -135.76 12.55 0.37 0.00 -105.57 -21.43 1.92 9.95 -110.02 -29.80 2.54 -1.58 0.00 +fep_020.en 1 89 0.200000 11.62 -74.12 146.88 3.62 0.00 -58.85 -5.91 -25.77 26.41 -40.02 -30.81 6.94 -1.51 0.00 +fep_020.en 2 89 0.800000 -198.13 -135.76 12.55 0.37 0.00 -52.48 -22.80 1.92 9.95 -56.93 -31.17 2.54 -1.58 0.00 +fep_020.en 1 89 0.200000 24.76 -74.12 146.88 3.62 0.00 -55.50 3.88 -25.77 26.41 -36.67 -21.02 6.94 -1.51 0.00 +fep_020.en 2 89 0.800000 -175.80 -135.76 12.55 0.37 0.00 -39.86 -13.10 1.92 9.95 -44.31 -21.47 2.54 -1.58 0.00 +fep_020.en 1 89 0.200000 14.72 -74.12 146.88 3.62 0.00 -55.50 -6.16 -25.77 26.41 -36.67 -31.06 6.94 -1.51 0.00 +fep_020.en 2 89 0.800000 -185.81 -135.76 12.55 0.37 0.00 -39.86 -23.11 1.92 9.95 -44.31 -31.48 2.54 -1.58 0.00 +fep_020.en 1 89 0.200000 -82.86 -74.12 146.88 3.62 0.00 -163.11 3.88 -25.77 26.41 -144.29 -21.02 6.94 -1.51 0.00 +fep_020.en 2 89 0.800000 -255.36 -135.76 12.55 0.37 0.00 -119.42 -13.10 1.92 9.95 -123.87 -21.47 2.54 -1.58 0.00 +fep_020.en 1 89 0.200000 -87.03 -74.28 147.12 3.68 0.00 -163.10 -0.44 -25.76 32.11 -144.29 -31.06 6.94 -1.49 0.00 +fep_020.en 2 89 0.800000 -258.38 -129.41 12.99 0.56 0.00 -119.42 -23.11 1.91 9.95 -123.87 -31.48 2.54 -1.58 0.00 +fep_020.en 1 89 0.200000 -90.24 -74.20 147.00 3.65 0.00 -163.11 -3.58 -25.76 28.98 -144.29 -31.06 6.94 -1.50 0.00 +fep_020.en 2 89 0.800000 -261.88 -132.60 12.77 0.47 0.00 -119.42 -23.11 1.91 9.95 -123.87 -31.48 2.54 -1.58 0.00 +--> Name of file number 42: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_018.en 1 89 0.180000 -74.62 -66.60 156.24 2.94 0.00 -161.26 -5.95 -25.60 26.50 -144.40 -30.12 8.74 -2.33 0.00 +fep_018.en 2 89 0.820000 -267.54 -136.06 11.22 0.43 0.00 -119.47 -23.65 0.76 9.22 -123.43 -30.50 3.20 -2.37 0.00 +fep_018.en 1 89 0.180000 -65.74 -66.60 156.24 2.94 0.00 -160.20 1.87 -25.60 26.50 -143.34 -22.30 8.74 -2.33 0.00 +fep_018.en 2 89 0.820000 -260.85 -136.06 11.22 0.43 0.00 -120.58 -15.86 0.76 9.22 -124.53 -22.71 3.20 -2.37 0.00 +fep_018.en 1 89 0.180000 -70.73 -66.60 156.24 2.94 0.00 -159.05 -4.27 -25.60 26.50 -142.19 -28.44 8.74 -2.33 0.00 +fep_018.en 2 89 0.820000 -253.13 -136.06 11.22 0.43 0.00 -106.60 -22.11 0.76 9.22 -110.56 -28.97 3.20 -2.37 0.00 +fep_018.en 1 89 0.180000 29.48 -66.60 156.24 2.94 0.00 -57.39 -5.72 -25.60 26.50 -40.53 -29.88 8.74 -2.33 0.00 +fep_018.en 2 89 0.820000 -201.05 -136.06 11.22 0.43 0.00 -53.26 -23.37 0.76 9.22 -57.22 -30.22 3.20 -2.37 0.00 +fep_018.en 1 89 0.180000 42.26 -66.60 156.24 2.94 0.00 -54.12 3.78 -25.60 26.50 -37.26 -20.38 8.74 -2.33 0.00 +fep_018.en 2 89 0.820000 -179.95 -136.06 11.22 0.43 0.00 -41.49 -14.04 0.76 9.22 -45.45 -20.90 3.20 -2.37 0.00 +fep_018.en 1 89 0.180000 32.52 -66.60 156.24 2.94 0.00 -54.12 -5.95 -25.60 26.50 -37.26 -30.12 8.74 -2.33 0.00 +fep_018.en 2 89 0.820000 -189.55 -136.06 11.22 0.43 0.00 -41.49 -23.65 0.76 9.22 -45.45 -30.50 3.20 -2.37 0.00 +fep_018.en 1 89 0.180000 -64.89 -66.60 156.24 2.94 0.00 -161.26 3.78 -25.60 26.50 -144.40 -20.38 8.74 -2.33 0.00 +fep_018.en 2 89 0.820000 -257.93 -136.06 11.22 0.43 0.00 -119.47 -14.04 0.76 9.22 -123.43 -20.90 3.20 -2.37 0.00 +fep_018.en 1 89 0.180000 -68.89 -66.76 156.47 3.01 0.00 -161.24 -0.37 -25.58 32.08 -144.40 -30.12 8.74 -2.32 0.00 +fep_018.en 2 89 0.820000 -260.62 -129.76 11.62 0.63 0.00 -119.47 -23.65 0.76 9.22 -123.43 -30.50 3.19 -2.37 0.00 +fep_018.en 1 89 0.180000 -72.06 -66.68 156.35 2.98 0.00 -161.25 -3.46 -25.59 28.98 -144.40 -30.12 8.74 -2.33 0.00 +fep_018.en 2 89 0.820000 -264.08 -132.91 11.42 0.53 0.00 -119.47 -23.65 0.76 9.22 -123.43 -30.50 3.20 -2.37 0.00 +--> Name of file number 43: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_016.en 1 89 0.160000 -53.64 -60.18 166.17 4.18 0.00 -159.79 -4.02 -25.35 27.90 -142.28 -30.12 7.85 -1.79 0.00 +fep_016.en 2 89 0.840000 -271.36 -136.18 8.67 0.48 0.00 -120.83 -23.50 -0.09 8.86 -123.08 -30.46 2.35 -1.90 0.00 +fep_016.en 1 89 0.160000 -44.75 -60.18 166.17 4.18 0.00 -158.75 3.83 -25.35 27.90 -141.24 -22.28 7.85 -1.79 0.00 +fep_016.en 2 89 0.840000 -264.39 -136.18 8.67 0.48 0.00 -121.76 -15.60 -0.09 8.86 -124.02 -22.56 2.35 -1.90 0.00 +fep_016.en 1 89 0.160000 -49.47 -60.18 166.17 4.18 0.00 -157.35 -2.30 -25.35 27.90 -139.84 -28.40 7.85 -1.79 0.00 +fep_016.en 2 89 0.840000 -255.46 -136.18 8.67 0.48 0.00 -106.47 -21.95 -0.09 8.86 -108.73 -28.91 2.35 -1.90 0.00 +fep_016.en 1 89 0.160000 50.80 -60.18 166.17 4.18 0.00 -55.45 -3.92 -25.35 27.90 -37.94 -30.03 7.85 -1.79 0.00 +fep_016.en 2 89 0.840000 -206.09 -136.18 8.67 0.48 0.00 -55.69 -23.37 -0.09 8.86 -57.95 -30.33 2.35 -1.90 0.00 +fep_016.en 1 89 0.160000 63.85 -60.18 166.17 4.18 0.00 -51.97 5.65 -25.35 27.90 -34.47 -20.46 7.85 -1.79 0.00 +fep_016.en 2 89 0.840000 -183.22 -136.18 8.67 0.48 0.00 -42.27 -13.92 -0.09 8.86 -44.53 -20.88 2.35 -1.90 0.00 +fep_016.en 1 89 0.160000 54.18 -60.18 166.17 4.18 0.00 -51.97 -4.02 -25.35 27.90 -34.47 -30.12 7.85 -1.79 0.00 +fep_016.en 2 89 0.840000 -192.81 -136.18 8.67 0.48 0.00 -42.27 -23.50 -0.09 8.86 -44.53 -30.46 2.35 -1.90 0.00 +fep_016.en 1 89 0.160000 -43.97 -60.18 166.17 4.18 0.00 -159.79 5.65 -25.35 27.90 -142.28 -20.46 7.85 -1.79 0.00 +fep_016.en 2 89 0.840000 -261.77 -136.18 8.67 0.48 0.00 -120.83 -13.92 -0.09 8.86 -123.08 -20.88 2.35 -1.90 0.00 +fep_016.en 1 89 0.160000 -47.22 -60.37 166.37 4.25 0.00 -159.79 2.32 -25.36 34.21 -142.28 -30.13 7.85 -1.76 0.00 +fep_016.en 2 89 0.840000 -264.12 -129.55 9.09 0.67 0.00 -120.82 -23.50 -0.09 8.86 -123.08 -30.46 2.35 -1.90 0.00 +fep_016.en 1 89 0.160000 -50.75 -60.28 166.27 4.21 0.00 -159.79 -1.17 -25.35 30.73 -142.28 -30.12 7.85 -1.78 0.00 +fep_016.en 2 89 0.840000 -267.77 -132.90 8.88 0.57 0.00 -120.82 -23.50 -0.09 8.86 -123.08 -30.46 2.35 -1.90 0.00 +--> Name of file number 44: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_014.en 1 89 0.140000 -36.22 -56.13 174.65 6.76 0.00 -160.37 -1.13 -24.70 30.70 -144.63 -29.88 8.96 -1.94 0.00 +fep_014.en 2 89 0.860000 -278.94 -136.44 7.05 0.49 0.00 -126.27 -23.77 -0.83 8.31 -125.49 -30.07 0.06 -2.01 0.00 +fep_014.en 1 89 0.140000 -27.64 -56.13 174.65 6.76 0.00 -159.13 6.20 -24.70 30.70 -143.39 -22.55 8.96 -1.94 0.00 +fep_014.en 2 89 0.860000 -272.77 -136.44 7.05 0.49 0.00 -127.47 -16.39 -0.83 8.31 -126.69 -22.69 0.06 -2.01 0.00 +fep_014.en 1 89 0.140000 -31.62 -56.13 174.65 6.76 0.00 -157.08 0.17 -24.70 30.70 -141.34 -28.58 8.96 -1.94 0.00 +fep_014.en 2 89 0.860000 -261.37 -136.44 7.05 0.49 0.00 -109.64 -22.82 -0.83 8.31 -108.86 -29.12 0.06 -2.01 0.00 +fep_014.en 1 89 0.140000 68.80 -56.13 174.65 6.76 0.00 -55.53 -0.95 -24.70 30.70 -39.79 -29.70 8.96 -1.94 0.00 +fep_014.en 2 89 0.860000 -211.47 -136.44 7.05 0.49 0.00 -59.04 -23.52 -0.83 8.31 -58.26 -29.82 0.06 -2.01 0.00 +fep_014.en 1 89 0.140000 81.97 -56.13 174.65 6.76 0.00 -51.00 7.69 -24.70 30.70 -35.26 -21.07 8.96 -1.94 0.00 +fep_014.en 2 89 0.860000 -187.72 -136.44 7.05 0.49 0.00 -43.61 -15.20 -0.83 8.31 -42.84 -21.50 0.06 -2.01 0.00 +fep_014.en 1 89 0.140000 73.16 -56.13 174.65 6.76 0.00 -51.00 -1.13 -24.70 30.70 -35.26 -29.88 8.96 -1.94 0.00 +fep_014.en 2 89 0.860000 -196.29 -136.44 7.05 0.49 0.00 -43.61 -23.77 -0.83 8.31 -42.84 -30.07 0.06 -2.01 0.00 +fep_014.en 1 89 0.140000 -27.40 -56.13 174.65 6.76 0.00 -160.37 7.69 -24.70 30.70 -144.63 -21.07 8.96 -1.94 0.00 +fep_014.en 2 89 0.860000 -270.38 -136.44 7.05 0.49 0.00 -126.27 -15.20 -0.83 8.31 -125.49 -21.50 0.06 -2.01 0.00 +fep_014.en 1 89 0.140000 -29.00 -56.32 174.85 6.83 0.00 -160.39 6.03 -24.71 37.84 -144.63 -29.88 8.96 -1.92 0.00 +fep_014.en 2 89 0.860000 -271.26 -129.40 7.50 0.67 0.00 -126.26 -23.77 -0.83 8.31 -125.49 -30.07 0.06 -2.01 0.00 +fep_014.en 1 89 0.140000 -33.00 -56.23 174.75 6.80 0.00 -160.38 2.07 -24.70 33.88 -144.63 -29.88 8.96 -1.93 0.00 +fep_014.en 2 89 0.860000 -275.12 -132.94 7.28 0.58 0.00 -126.27 -23.77 -0.83 8.31 -125.49 -30.07 0.06 -2.01 0.00 +--> Name of file number 45: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_012.en 1 89 0.120000 -13.01 -46.98 185.06 4.74 0.00 -154.28 -1.55 -25.77 29.79 -138.35 -30.75 9.83 -0.59 0.00 +fep_012.en 2 89 0.880000 -279.92 -136.29 5.59 0.28 0.00 -125.42 -24.08 -1.46 7.49 -117.87 -31.17 -6.09 -0.40 0.00 +fep_012.en 1 89 0.120000 -4.70 -46.98 185.06 4.74 0.00 -153.39 5.87 -25.77 29.79 -137.46 -23.33 9.83 -0.59 0.00 +fep_012.en 2 89 0.880000 -273.76 -136.29 5.59 0.28 0.00 -126.67 -16.67 -1.46 7.49 -119.12 -23.76 -6.09 -0.40 0.00 +fep_012.en 1 89 0.120000 -9.48 -46.98 185.06 4.74 0.00 -152.61 0.31 -25.77 29.79 -136.68 -28.90 9.83 -0.59 0.00 +fep_012.en 2 89 0.880000 -266.81 -136.29 5.59 0.28 0.00 -114.07 -22.32 -1.46 7.49 -106.52 -29.41 -6.09 -0.40 0.00 +fep_012.en 1 89 0.120000 88.11 -46.98 185.06 4.74 0.00 -53.37 -1.34 -25.77 29.79 -37.43 -30.55 9.83 -0.59 0.00 +fep_012.en 2 89 0.880000 -218.27 -136.29 5.59 0.28 0.00 -64.00 -23.86 -1.46 7.49 -56.45 -30.94 -6.09 -0.40 0.00 +fep_012.en 1 89 0.120000 99.95 -46.98 185.06 4.74 0.00 -50.81 7.93 -25.77 29.79 -34.87 -21.27 9.83 -0.59 0.00 +fep_012.en 2 89 0.880000 -199.00 -136.29 5.59 0.28 0.00 -53.90 -14.68 -1.46 7.49 -46.35 -21.77 -6.09 -0.40 0.00 +fep_012.en 1 89 0.120000 90.47 -46.98 185.06 4.74 0.00 -50.81 -1.55 -25.77 29.79 -34.87 -30.75 9.83 -0.59 0.00 +fep_012.en 2 89 0.880000 -208.40 -136.29 5.59 0.28 0.00 -53.90 -24.08 -1.46 7.49 -46.35 -31.17 -6.09 -0.40 0.00 +fep_012.en 1 89 0.120000 -3.53 -46.98 185.06 4.74 0.00 -154.28 7.93 -25.77 29.79 -138.35 -21.27 9.83 -0.59 0.00 +fep_012.en 2 89 0.880000 -270.52 -136.29 5.59 0.28 0.00 -125.42 -14.68 -1.46 7.49 -117.87 -21.77 -6.09 -0.40 0.00 +fep_012.en 1 89 0.120000 -6.23 -47.15 185.24 4.80 0.00 -154.26 5.13 -25.75 36.44 -138.35 -30.74 9.83 -0.56 0.00 +fep_012.en 2 89 0.880000 -272.69 -129.72 6.05 0.49 0.00 -125.42 -24.08 -1.46 7.49 -117.87 -31.17 -6.09 -0.40 0.00 +fep_012.en 1 89 0.120000 -9.94 -47.07 185.15 4.77 0.00 -154.27 1.47 -25.76 32.80 -138.35 -30.75 9.83 -0.57 0.00 +fep_012.en 2 89 0.880000 -276.31 -133.01 5.82 0.39 0.00 -125.42 -24.08 -1.46 7.49 -117.87 -31.17 -6.09 -0.40 0.00 +--> Name of file number 46: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_010.en 1 89 0.100000 -0.88 -44.32 200.94 4.57 0.00 -162.08 0.01 -24.41 31.94 -144.15 -31.43 6.48 -0.51 0.00 +fep_010.en 2 89 0.900000 -290.89 -136.13 3.41 0.49 0.00 -134.11 -24.55 -3.04 7.36 -117.94 -32.05 -13.13 0.15 0.00 +fep_010.en 1 89 0.100000 8.58 -44.32 200.94 4.57 0.00 -160.44 7.82 -24.41 31.94 -142.51 -23.61 6.48 -0.51 0.00 +fep_010.en 2 89 0.900000 -284.23 -136.13 3.41 0.49 0.00 -135.35 -16.64 -3.04 7.36 -119.18 -24.15 -13.13 0.15 0.00 +fep_010.en 1 89 0.100000 2.67 -44.32 200.94 4.57 0.00 -160.99 2.47 -24.41 31.94 -143.06 -28.96 6.48 -0.51 0.00 +fep_010.en 2 89 0.900000 -279.51 -136.13 3.41 0.49 0.00 -125.30 -21.98 -3.04 7.36 -109.13 -29.49 -13.13 0.15 0.00 +fep_010.en 1 89 0.100000 103.22 -44.32 200.94 4.57 0.00 -58.25 0.27 -24.41 31.94 -40.32 -31.16 6.48 -0.51 0.00 +fep_010.en 2 89 0.900000 -225.78 -136.13 3.41 0.49 0.00 -69.29 -24.26 -3.04 7.36 -53.12 -31.76 -13.13 0.15 0.00 +fep_010.en 1 89 0.100000 116.23 -44.32 200.94 4.57 0.00 -55.52 10.55 -24.41 31.94 -37.59 -20.89 6.48 -0.51 0.00 +fep_010.en 2 89 0.900000 -207.74 -136.13 3.41 0.49 0.00 -61.71 -13.79 -3.04 7.36 -45.55 -21.30 -13.13 0.15 0.00 +fep_010.en 1 89 0.100000 105.69 -44.32 200.94 4.57 0.00 -55.52 0.01 -24.41 31.94 -37.59 -31.43 6.48 -0.51 0.00 +fep_010.en 2 89 0.900000 -218.49 -136.13 3.41 0.49 0.00 -61.71 -24.55 -3.04 7.36 -45.55 -32.05 -13.13 0.15 0.00 +fep_010.en 1 89 0.100000 9.66 -44.32 200.94 4.57 0.00 -162.08 10.55 -24.41 31.94 -144.15 -20.89 6.48 -0.51 0.00 +fep_010.en 2 89 0.900000 -280.14 -136.13 3.41 0.49 0.00 -134.11 -13.79 -3.04 7.36 -117.94 -21.30 -13.13 0.15 0.00 +fep_010.en 1 89 0.100000 7.12 -44.51 201.10 4.63 0.00 -162.07 7.96 -24.40 39.85 -144.15 -31.42 6.48 -0.48 0.00 +fep_010.en 2 89 0.900000 -283.43 -129.33 3.89 0.67 0.00 -134.11 -24.55 -3.04 7.36 -117.94 -32.05 -13.13 0.15 0.00 +fep_010.en 1 89 0.100000 2.65 -44.41 201.02 4.60 0.00 -162.07 3.51 -24.41 35.43 -144.15 -31.42 6.48 -0.49 0.00 +fep_010.en 2 89 0.900000 -287.17 -132.75 3.65 0.58 0.00 -134.11 -24.55 -3.04 7.36 -117.94 -32.05 -13.13 0.15 0.00 +--> Name of file number 47: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_008.en 1 89 0.080000 21.75 -41.69 211.59 8.98 0.00 -161.64 4.51 -23.50 34.24 -142.35 -29.13 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -295.04 -136.40 2.52 0.27 0.00 -138.87 -22.55 -3.98 7.18 -120.93 -29.62 -13.95 -0.11 0.00 +fep_008.en 1 89 0.080000 30.34 -41.69 211.59 8.98 0.00 -160.39 11.85 -23.50 34.24 -141.11 -21.79 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -288.73 -136.40 2.52 0.27 0.00 -139.90 -15.21 -3.98 7.18 -121.97 -22.27 -13.95 -0.11 0.00 +fep_008.en 1 89 0.080000 25.29 -41.69 211.59 8.98 0.00 -160.09 6.49 -23.50 34.24 -140.81 -27.14 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -281.76 -136.40 2.52 0.27 0.00 -127.54 -20.60 -3.98 7.18 -109.61 -27.67 -13.95 -0.11 0.00 +fep_008.en 1 89 0.080000 127.79 -41.69 211.59 8.98 0.00 -55.62 4.52 -23.50 34.24 -36.33 -29.11 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -227.83 -136.40 2.52 0.27 0.00 -71.72 -22.49 -3.98 7.18 -53.78 -29.56 -13.95 -0.11 0.00 +fep_008.en 1 89 0.080000 139.91 -41.69 211.59 8.98 0.00 -52.82 13.85 -23.50 34.24 -33.54 -19.79 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -208.23 -136.40 2.52 0.27 0.00 -61.43 -13.19 -3.98 7.18 -43.49 -20.25 -13.95 -0.11 0.00 +fep_008.en 1 89 0.080000 130.57 -41.69 211.59 8.98 0.00 -52.82 4.51 -23.50 34.24 -33.54 -29.13 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -217.60 -136.40 2.52 0.27 0.00 -61.43 -22.55 -3.98 7.18 -43.49 -29.62 -13.95 -0.11 0.00 +fep_008.en 1 89 0.080000 31.09 -41.69 211.59 8.98 0.00 -161.64 13.85 -23.50 34.24 -142.35 -19.79 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -285.68 -136.40 2.52 0.27 0.00 -138.87 -13.19 -3.98 7.18 -120.93 -20.25 -13.95 -0.11 0.00 +fep_008.en 1 89 0.080000 30.56 -41.86 211.76 9.04 0.00 -161.65 13.26 -23.51 42.99 -142.35 -29.13 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -287.51 -129.52 2.98 0.45 0.00 -138.87 -22.55 -3.98 7.18 -120.93 -29.62 -13.95 -0.11 0.00 +fep_008.en 1 89 0.080000 25.66 -41.77 211.67 9.01 0.00 -161.64 8.39 -23.51 38.12 -142.35 -29.13 4.22 -0.60 0.00 +fep_008.en 2 89 0.920000 -291.28 -132.96 2.75 0.36 0.00 -138.87 -22.55 -3.98 7.18 -120.93 -29.62 -13.95 -0.11 0.00 +--> Name of file number 48: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_006.en 1 89 0.060000 52.81 -35.88 224.42 10.92 0.00 -153.68 7.03 -22.93 38.05 -139.78 -30.40 9.03 -0.62 0.00 +fep_006.en 2 89 0.940000 -289.43 -136.15 2.72 0.17 0.00 -132.44 -23.73 -5.28 7.25 -116.29 -30.95 -10.87 -0.04 0.00 +fep_006.en 1 89 0.060000 61.83 -35.88 224.42 10.92 0.00 -152.36 14.73 -22.93 38.05 -138.46 -22.70 9.03 -0.62 0.00 +fep_006.en 2 89 0.940000 -282.98 -136.15 2.72 0.17 0.00 -133.68 -16.04 -5.28 7.25 -117.53 -23.26 -10.87 -0.04 0.00 +fep_006.en 1 89 0.060000 55.88 -35.88 224.42 10.92 0.00 -152.95 9.37 -22.93 38.05 -139.05 -28.06 9.03 -0.62 0.00 +fep_006.en 2 89 0.940000 -278.01 -136.15 2.72 0.17 0.00 -123.44 -21.31 -5.28 7.25 -107.29 -28.53 -10.87 -0.04 0.00 +fep_006.en 1 89 0.060000 156.60 -35.88 224.42 10.92 0.00 -50.15 7.29 -22.93 38.05 -36.25 -30.14 9.03 -0.62 0.00 +fep_006.en 2 89 0.940000 -223.47 -136.15 2.72 0.17 0.00 -66.79 -23.42 -5.28 7.25 -50.64 -30.64 -10.87 -0.04 0.00 +fep_006.en 1 89 0.060000 168.69 -35.88 224.42 10.92 0.00 -48.10 17.33 -22.93 38.05 -34.20 -20.10 9.03 -0.62 0.00 +fep_006.en 2 89 0.940000 -205.60 -136.15 2.72 0.17 0.00 -59.02 -13.31 -5.28 7.25 -42.88 -20.53 -10.87 -0.04 0.00 +fep_006.en 1 89 0.060000 158.39 -35.88 224.42 10.92 0.00 -48.10 7.03 -22.93 38.05 -34.20 -30.40 9.03 -0.62 0.00 +fep_006.en 2 89 0.940000 -216.02 -136.15 2.72 0.17 0.00 -59.02 -23.73 -5.28 7.25 -42.88 -30.95 -10.87 -0.04 0.00 +fep_006.en 1 89 0.060000 63.11 -35.88 224.42 10.92 0.00 -153.68 17.33 -22.93 38.05 -139.78 -20.10 9.03 -0.62 0.00 +fep_006.en 2 89 0.940000 -279.02 -136.15 2.72 0.17 0.00 -132.44 -13.31 -5.28 7.25 -116.29 -20.53 -10.87 -0.04 0.00 +fep_006.en 1 89 0.060000 62.30 -36.04 224.56 10.99 0.00 -153.68 16.47 -22.92 47.48 -139.78 -30.40 9.03 -0.60 0.00 +fep_006.en 2 89 0.940000 -281.90 -129.29 3.21 0.36 0.00 -132.44 -23.73 -5.28 7.25 -116.29 -30.95 -10.87 -0.04 0.00 +fep_006.en 1 89 0.060000 57.06 -35.96 224.49 10.96 0.00 -153.68 11.26 -22.92 42.27 -139.78 -30.40 9.03 -0.61 0.00 +fep_006.en 2 89 0.940000 -285.69 -132.74 2.97 0.26 0.00 -132.44 -23.73 -5.28 7.25 -116.29 -30.95 -10.87 -0.04 0.00 +--> Name of file number 49: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_004.en 1 89 0.040000 67.64 -30.51 223.33 14.61 0.00 -151.39 11.59 -23.59 42.14 -143.16 -30.51 15.36 -0.03 0.00 +fep_004.en 2 89 0.960000 -290.11 -136.32 4.10 0.81 0.00 -134.83 -23.88 -4.51 6.86 -123.06 -30.96 -7.27 0.22 0.00 +fep_004.en 1 89 0.040000 76.56 -30.51 223.33 14.61 0.00 -150.21 19.33 -23.59 42.14 -141.98 -22.78 15.36 -0.03 0.00 +fep_004.en 2 89 0.960000 -283.45 -136.32 4.10 0.81 0.00 -135.95 -16.10 -4.51 6.86 -124.17 -23.18 -7.27 0.22 0.00 +fep_004.en 1 89 0.040000 71.49 -30.51 223.33 14.61 0.00 -149.34 13.40 -23.59 42.14 -141.11 -28.71 15.36 -0.03 0.00 +fep_004.en 2 89 0.960000 -275.32 -136.32 4.10 0.81 0.00 -121.73 -22.19 -4.51 6.86 -109.96 -29.27 -7.27 0.22 0.00 +fep_004.en 1 89 0.040000 171.78 -30.51 223.33 14.61 0.00 -47.69 12.03 -23.59 42.14 -39.46 -30.07 15.36 -0.03 0.00 +fep_004.en 2 89 0.960000 -222.34 -136.32 4.10 0.81 0.00 -67.56 -23.38 -4.51 6.86 -55.79 -30.46 -7.27 0.22 0.00 +fep_004.en 1 89 0.040000 184.55 -30.51 223.33 14.61 0.00 -44.46 21.58 -23.59 42.14 -36.23 -20.53 15.36 -0.03 0.00 +fep_004.en 2 89 0.960000 -200.89 -136.32 4.10 0.81 0.00 -55.57 -13.91 -4.51 6.86 -43.80 -20.99 -7.27 0.22 0.00 +fep_004.en 1 89 0.040000 174.57 -30.51 223.33 14.61 0.00 -44.46 11.59 -23.59 42.14 -36.23 -30.51 15.36 -0.03 0.00 +fep_004.en 2 89 0.960000 -210.85 -136.32 4.10 0.81 0.00 -55.57 -23.88 -4.51 6.86 -43.80 -30.96 -7.27 0.22 0.00 +fep_004.en 1 89 0.040000 77.62 -30.51 223.33 14.61 0.00 -151.39 21.58 -23.59 42.14 -143.16 -20.53 15.36 -0.03 0.00 +fep_004.en 2 89 0.960000 -280.15 -136.32 4.10 0.81 0.00 -134.83 -13.91 -4.51 6.86 -123.06 -20.99 -7.27 0.22 0.00 +fep_004.en 1 89 0.040000 80.12 -30.67 223.46 14.66 0.00 -151.38 24.05 -23.59 54.49 -143.16 -30.51 15.36 0.07 0.00 +fep_004.en 2 89 0.960000 -282.43 -129.30 4.60 0.98 0.00 -134.83 -23.88 -4.51 6.86 -123.06 -30.96 -7.27 0.22 0.00 +fep_004.en 1 89 0.040000 72.85 -30.59 223.40 14.64 0.00 -151.39 16.79 -23.59 47.29 -143.16 -30.51 15.36 0.01 0.00 +fep_004.en 2 89 0.960000 -286.29 -132.82 4.35 0.89 0.00 -134.83 -23.88 -4.51 6.86 -123.06 -30.96 -7.27 0.22 0.00 +--> Name of file number 50: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_002.en 1 89 0.020000 92.07 -27.74 239.46 17.19 0.00 -152.75 15.90 -22.74 47.34 -140.03 -30.74 10.02 -0.70 0.00 +fep_002.en 2 89 0.980000 -291.49 -136.69 2.60 0.64 0.00 -133.14 -24.90 -5.73 6.76 -117.91 -31.39 -9.51 -0.28 0.00 +fep_002.en 1 89 0.020000 101.05 -27.74 239.46 17.19 0.00 -151.40 23.53 -22.74 47.34 -138.68 -23.11 10.02 -0.70 0.00 +fep_002.en 2 89 0.980000 -285.17 -136.69 2.60 0.64 0.00 -134.51 -17.21 -5.73 6.76 -119.28 -23.70 -9.51 -0.28 0.00 +fep_002.en 1 89 0.020000 95.01 -27.74 239.46 17.19 0.00 -151.91 18.01 -22.74 47.34 -139.20 -28.63 10.02 -0.70 0.00 +fep_002.en 2 89 0.980000 -279.29 -136.69 2.60 0.64 0.00 -123.07 -22.77 -5.73 6.76 -107.84 -29.26 -9.51 -0.28 0.00 +fep_002.en 1 89 0.020000 196.50 -27.74 239.46 17.19 0.00 -48.59 16.18 -22.74 47.34 -35.87 -30.47 10.02 -0.70 0.00 +fep_002.en 2 89 0.980000 -225.19 -136.69 2.60 0.64 0.00 -67.18 -24.57 -5.73 6.76 -51.94 -31.05 -9.51 -0.28 0.00 +fep_002.en 1 89 0.020000 208.42 -27.74 239.46 17.19 0.00 -46.40 25.92 -22.74 47.34 -33.69 -20.73 10.02 -0.70 0.00 +fep_002.en 2 89 0.980000 -206.68 -136.69 2.60 0.64 0.00 -58.48 -14.75 -5.73 6.76 -43.24 -21.23 -9.51 -0.28 0.00 +fep_002.en 1 89 0.020000 198.41 -27.74 239.46 17.19 0.00 -46.40 15.90 -22.74 47.34 -33.69 -30.74 10.02 -0.70 0.00 +fep_002.en 2 89 0.980000 -216.83 -136.69 2.60 0.64 0.00 -58.48 -24.90 -5.73 6.76 -43.24 -31.39 -9.51 -0.28 0.00 +fep_002.en 1 89 0.020000 102.08 -27.74 239.46 17.19 0.00 -152.75 25.92 -22.74 47.34 -140.03 -20.73 10.02 -0.70 0.00 +fep_002.en 2 89 0.980000 -281.34 -136.69 2.60 0.64 0.00 -133.14 -14.75 -5.73 6.76 -117.91 -21.23 -9.51 -0.28 0.00 +fep_002.en 1 89 0.020000 104.40 -27.89 239.58 17.24 0.00 -152.71 28.19 -22.71 59.57 -140.03 -30.72 10.02 -0.66 0.00 +fep_002.en 2 89 0.980000 -284.32 -130.18 3.10 0.80 0.00 -133.14 -24.90 -5.72 6.76 -117.90 -31.39 -9.51 -0.28 0.00 +fep_002.en 1 89 0.020000 97.57 -27.82 239.52 17.21 0.00 -152.73 21.38 -22.72 52.79 -140.03 -30.73 10.02 -0.68 0.00 +fep_002.en 2 89 0.980000 -287.90 -133.43 2.85 0.72 0.00 -133.14 -24.90 -5.73 6.76 -117.90 -31.39 -9.51 -0.28 0.00 +--> Name of file number 51: +# Energy files from Qdyn, version: 5.10.1 , git id=dc3f9383c2dc857333a37929c4a4312802f967a5 +fep_000.en 1 89 0.000000 107.06 -27.28 250.18 14.45 0.00 -155.28 25.00 -21.74 55.89 -140.19 -30.69 6.65 -0.21 0.00 +fep_000.en 2 89 1.000000 -297.13 -136.60 2.04 0.19 0.00 -138.66 -24.10 -7.53 6.72 -120.22 -31.11 -10.92 0.29 0.00 +fep_000.en 1 89 0.000000 116.35 -27.28 250.18 14.45 0.00 -153.84 32.85 -21.74 55.89 -138.76 -22.83 6.65 -0.21 0.00 +fep_000.en 2 89 1.000000 -290.10 -136.60 2.04 0.19 0.00 -139.54 -16.19 -7.53 6.72 -121.10 -23.19 -10.92 0.29 0.00 +fep_000.en 1 89 0.000000 110.76 -27.28 250.18 14.45 0.00 -153.42 26.84 -21.74 55.89 -138.33 -28.84 6.65 -0.21 0.00 +fep_000.en 2 89 1.000000 -281.92 -136.60 2.04 0.19 0.00 -125.19 -22.36 -7.53 6.72 -106.75 -29.37 -10.92 0.29 0.00 +fep_000.en 1 89 0.000000 211.00 -27.28 250.18 14.45 0.00 -52.00 25.65 -21.74 55.89 -36.91 -30.03 6.65 -0.21 0.00 +fep_000.en 2 89 1.000000 -230.90 -136.60 2.04 0.19 0.00 -73.14 -23.40 -7.53 6.72 -54.70 -30.40 -10.92 0.29 0.00 +fep_000.en 1 89 0.000000 224.00 -27.28 250.18 14.45 0.00 -48.70 35.35 -21.74 55.89 -33.61 -20.33 6.65 -0.21 0.00 +fep_000.en 2 89 1.000000 -208.66 -136.60 2.04 0.19 0.00 -60.55 -13.74 -7.53 6.72 -42.10 -20.75 -10.92 0.29 0.00 +fep_000.en 1 89 0.000000 213.64 -27.28 250.18 14.45 0.00 -48.70 25.00 -21.74 55.89 -33.61 -30.69 6.65 -0.21 0.00 +fep_000.en 2 89 1.000000 -219.02 -136.60 2.04 0.19 0.00 -60.55 -24.10 -7.53 6.72 -42.10 -31.11 -10.92 0.29 0.00 +fep_000.en 1 89 0.000000 117.41 -27.28 250.18 14.45 0.00 -155.28 35.35 -21.74 55.89 -140.19 -20.33 6.65 -0.21 0.00 +fep_000.en 2 89 1.000000 -286.77 -136.60 2.04 0.19 0.00 -138.66 -13.74 -7.53 6.72 -120.22 -20.75 -10.92 0.29 0.00 +fep_000.en 1 89 0.000000 123.10 -27.45 250.29 14.50 0.00 -155.29 41.05 -21.75 71.92 -140.19 -30.68 6.65 -0.19 0.00 +fep_000.en 2 89 1.000000 -289.64 -129.76 2.53 0.35 0.00 -138.67 -24.10 -7.53 6.72 -120.22 -31.11 -10.92 0.29 0.00 +fep_000.en 1 89 0.000000 114.18 -27.37 250.23 14.47 0.00 -155.29 32.13 -21.74 63.01 -140.19 -30.68 6.65 -0.20 0.00 +fep_000.en 2 89 1.000000 -293.38 -133.18 2.29 0.27 0.00 -138.67 -24.10 -7.53 6.72 -120.22 -31.11 -10.92 0.29 0.00 + + +# Part 1: Free energy perturbation summary: + +# Calculation for full system +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -9.786 46.523 0.000 + 0.980000 9.712 9.712 -9.543 56.308 9.749 + 0.960000 9.487 19.198 -9.209 65.851 19.263 + 0.940000 9.373 28.571 -8.932 75.061 28.554 + 0.920000 9.018 37.589 -8.761 83.992 37.529 + 0.900000 8.743 46.331 -8.402 92.753 46.281 + 0.880000 8.565 54.896 -8.394 101.155 54.764 + 0.860000 8.247 63.144 -7.923 109.549 63.085 + 0.840000 8.168 71.312 -7.631 117.472 71.130 + 0.820000 7.710 79.022 -7.444 125.103 78.801 + 0.800000 7.380 86.401 -7.186 132.547 86.213 + 0.780000 7.218 93.619 -7.044 139.733 93.415 + 0.760000 6.943 100.562 -6.569 146.776 100.408 + 0.740000 6.611 107.173 -6.101 153.346 106.998 + 0.720000 6.099 113.272 -5.709 159.447 113.098 + 0.700000 5.793 119.065 -5.384 165.156 118.849 + 0.680000 5.475 124.540 -5.068 170.540 124.278 + 0.660000 5.091 129.630 -4.686 175.608 129.358 + 0.640000 4.785 134.415 -4.067 180.294 134.093 + 0.620000 4.239 138.654 -3.561 184.360 138.246 + 0.600000 3.671 142.326 -3.052 187.921 141.862 + 0.580000 3.174 145.500 -2.512 190.973 144.975 + 0.560000 2.688 148.188 -1.943 193.485 147.575 + 0.540000 2.091 150.278 -1.589 195.428 149.591 + 0.520000 1.380 151.658 -0.954 197.016 151.076 + 0.500000 0.950 152.608 -0.371 197.970 152.028 + 0.480000 0.335 152.943 0.460 198.341 152.381 + 0.460000 -0.481 152.462 1.248 197.881 151.910 + 0.440000 -1.307 151.155 2.019 196.632 150.633 + 0.420000 -1.946 149.209 2.934 194.614 148.650 + 0.400000 -2.875 146.334 3.478 191.680 145.746 + 0.380000 -3.378 142.956 4.706 188.202 142.318 + 0.360000 -4.816 138.140 5.508 183.496 137.557 + 0.340000 -5.115 133.025 6.272 177.988 132.245 + 0.320000 -6.013 127.013 6.887 171.716 126.103 + 0.300000 -6.777 120.236 7.335 164.829 119.271 + 0.280000 -7.283 112.952 8.006 157.494 111.962 + 0.260000 -8.175 104.777 8.651 149.488 103.871 + 0.240000 -9.003 95.774 9.309 140.837 95.044 + 0.220000 -9.263 86.511 9.458 131.529 85.759 + 0.200000 -9.940 76.572 9.829 122.070 76.060 + 0.180000 -10.233 66.338 10.376 112.241 66.029 + 0.160000 -10.818 55.520 10.971 101.865 55.432 + 0.140000 -11.223 44.297 11.525 90.894 44.334 + 0.120000 -11.640 32.657 12.070 79.369 32.752 + 0.100000 -12.142 20.515 12.572 67.299 20.646 + 0.080000 -12.469 8.046 13.022 54.727 8.125 + 0.060000 -13.016 -4.970 13.351 41.706 -4.893 + 0.040000 -13.639 -18.608 13.976 28.355 -18.388 + 0.020000 -13.928 -32.536 14.379 14.379 -32.340 + 0.000000 -14.357 -46.893 0.000 0.000 -46.708 + +# Min energy-gap is: -535.27 +# Max energy-gap is: 784.72 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -522.33 0.00 511.61 -78.50 21 0.885 0.115 + 1.000000 2 -496.45 0.00 486.09 -81.38 36 0.877 0.123 + 1.000000 3 -470.56 0.00 461.92 -84.19 25 0.870 0.130 + 0.980000 1 -522.33 -0.64 511.19 -79.01 11 0.884 0.116 + 0.980000 2 -496.45 -0.13 485.56 -81.67 31 0.876 0.124 + 0.980000 3 -470.56 0.32 460.20 -84.25 35 0.868 0.132 + 0.980000 4 -444.68 0.75 437.18 -87.02 12 0.860 0.140 + 0.960000 2 -496.45 -0.39 485.20 -82.04 25 0.875 0.125 + 0.960000 3 -470.56 0.35 461.72 -83.95 48 0.868 0.132 + 0.960000 4 -444.68 1.29 438.18 -86.33 15 0.860 0.140 + 0.940000 3 -470.56 0.19 461.78 -84.01 38 0.868 0.132 + 0.940000 4 -444.68 1.68 438.27 -86.02 41 0.859 0.141 + 0.920000 3 -470.56 0.02 460.67 -84.57 18 0.867 0.133 + 0.920000 4 -444.68 1.65 437.12 -85.83 41 0.859 0.141 + 0.920000 5 -418.80 3.49 418.57 -87.19 29 0.850 0.150 + 0.900000 4 -444.68 1.55 437.04 -86.01 44 0.858 0.142 + 0.900000 5 -418.80 3.79 414.33 -87.01 33 0.849 0.151 + 0.880000 4 -444.68 1.85 436.33 -86.41 16 0.856 0.144 + 0.880000 5 -418.80 3.95 415.02 -86.98 49 0.848 0.152 + 0.880000 6 -392.92 6.79 395.47 -87.77 23 0.839 0.161 + 0.860000 4 -444.68 1.09 436.61 -86.83 16 0.857 0.143 + 0.860000 5 -418.80 3.85 414.16 -87.02 40 0.848 0.152 + 0.860000 6 -392.92 6.99 392.46 -87.38 29 0.838 0.162 + 0.840000 5 -418.80 3.72 412.96 -87.30 19 0.846 0.154 + 0.840000 6 -392.92 7.53 392.27 -87.27 42 0.836 0.164 + 0.840000 7 -367.04 11.31 376.28 -87.48 26 0.825 0.175 + 0.820000 6 -392.92 7.23 393.66 -87.44 38 0.836 0.164 + 0.820000 7 -367.04 11.55 371.44 -87.20 32 0.824 0.176 + 0.820000 8 -341.15 16.09 355.28 -87.23 16 0.812 0.188 + 0.800000 6 -392.92 7.62 391.49 -87.73 21 0.834 0.166 + 0.800000 7 -367.04 11.79 371.69 -87.09 47 0.822 0.178 + 0.800000 8 -341.15 16.42 353.62 -86.73 17 0.812 0.188 + 0.780000 7 -367.04 11.26 371.41 -87.26 33 0.822 0.178 + 0.780000 8 -341.15 16.85 351.52 -86.37 42 0.810 0.190 + 0.760000 7 -367.04 10.69 371.24 -87.73 28 0.823 0.177 + 0.760000 8 -341.15 16.76 351.93 -86.24 30 0.810 0.190 + 0.760000 9 -315.27 23.03 332.77 -85.08 19 0.794 0.206 + 0.740000 8 -341.15 16.19 351.75 -86.68 26 0.810 0.190 + 0.740000 9 -315.27 23.01 332.50 -84.91 28 0.795 0.205 + 0.740000 10 -289.39 29.92 313.62 -83.65 23 0.779 0.221 + 0.720000 9 -315.27 22.90 332.28 -84.97 34 0.793 0.207 + 0.720000 10 -289.39 29.82 314.49 -83.45 32 0.779 0.221 + 0.720000 11 -263.51 36.88 295.38 -82.15 16 0.762 0.238 + 0.700000 9 -315.27 23.10 331.91 -85.44 10 0.793 0.207 + 0.700000 10 -289.39 29.96 314.64 -83.45 38 0.777 0.223 + 0.700000 11 -263.51 36.93 298.00 -81.89 35 0.764 0.236 + 0.680000 10 -289.39 30.79 313.88 -83.53 22 0.776 0.224 + 0.680000 11 -263.51 37.22 296.56 -81.61 44 0.760 0.240 + 0.680000 12 -237.62 45.99 278.65 -79.55 18 0.739 0.261 + 0.660000 11 -263.51 37.07 296.29 -81.82 36 0.759 0.241 + 0.660000 12 -237.62 45.72 280.06 -79.48 37 0.741 0.259 + 0.640000 12 -237.62 45.68 280.58 -79.51 17 0.741 0.259 + 0.640000 13 -211.74 54.76 263.73 -77.23 45 0.722 0.278 + 0.640000 14 -185.86 63.77 252.54 -75.42 13 0.702 0.298 + 0.620000 12 -237.62 45.03 280.77 -80.04 10 0.739 0.261 + 0.620000 13 -211.74 54.40 264.88 -77.32 25 0.721 0.279 + 0.620000 14 -185.86 64.77 247.42 -74.81 38 0.697 0.303 + 0.620000 15 -159.98 74.21 231.19 -73.16 13 0.676 0.324 + 0.600000 13 -211.74 56.59 262.36 -77.19 11 0.715 0.285 + 0.600000 14 -185.86 64.98 247.82 -74.80 26 0.696 0.304 + 0.600000 15 -159.98 74.20 232.09 -72.83 31 0.675 0.325 + 0.600000 16 -134.10 84.66 216.79 -71.09 19 0.650 0.350 + 0.580000 15 -159.98 73.69 232.54 -73.03 32 0.674 0.326 + 0.580000 16 -134.10 84.74 217.86 -70.85 34 0.651 0.349 + 0.580000 17 -108.21 96.36 204.09 -69.21 14 0.624 0.376 + 0.560000 16 -134.10 84.75 216.96 -70.81 37 0.647 0.353 + 0.560000 17 -108.21 95.86 202.86 -68.85 23 0.622 0.378 + 0.560000 18 -82.33 106.84 189.25 -67.62 18 0.599 0.401 + 0.540000 17 -108.21 95.77 202.86 -69.09 32 0.622 0.378 + 0.540000 18 -82.33 107.42 189.15 -67.19 26 0.593 0.407 + 0.540000 19 -56.45 118.74 176.81 -66.15 16 0.568 0.432 + 0.520000 18 -82.33 107.25 189.12 -67.44 19 0.593 0.407 + 0.520000 19 -56.45 119.68 176.17 -65.74 35 0.565 0.435 + 0.520000 20 -30.57 132.39 162.18 -64.88 20 0.535 0.465 + 0.500000 18 -82.33 106.71 189.44 -68.26 10 0.594 0.406 + 0.500000 19 -56.45 118.92 175.47 -66.14 13 0.565 0.435 + 0.500000 20 -30.57 131.65 162.96 -64.64 33 0.536 0.464 + 0.500000 21 -4.69 144.94 149.68 -64.02 23 0.505 0.495 + 0.480000 20 -30.57 131.77 163.59 -65.02 14 0.537 0.463 + 0.480000 21 -4.69 145.13 151.26 -63.85 27 0.508 0.492 + 0.480000 22 21.20 158.25 137.99 -63.48 23 0.477 0.523 + 0.480000 23 47.08 171.87 126.80 -63.93 12 0.449 0.551 + 0.460000 21 -4.69 144.46 149.35 -64.22 16 0.499 0.501 + 0.460000 22 21.20 158.41 139.56 -63.52 19 0.474 0.526 + 0.460000 23 47.08 172.01 126.79 -63.49 22 0.448 0.552 + 0.460000 24 72.96 186.09 115.17 -64.35 16 0.416 0.584 + 0.440000 23 47.08 172.68 125.71 -63.84 24 0.443 0.557 + 0.440000 24 72.96 187.78 114.56 -64.12 26 0.415 0.585 + 0.440000 25 98.84 202.01 102.99 -65.25 18 0.386 0.614 + 0.440000 26 124.72 215.70 91.41 -67.08 10 0.361 0.639 + 0.420000 24 72.96 187.04 113.96 -64.62 18 0.413 0.587 + 0.420000 25 98.84 200.61 103.09 -65.19 23 0.386 0.614 + 0.420000 26 124.72 215.46 92.61 -66.34 24 0.362 0.638 + 0.420000 27 150.61 230.94 81.96 -68.41 12 0.336 0.664 + 0.400000 26 124.72 216.19 91.83 -66.88 21 0.357 0.643 + 0.400000 27 150.61 229.97 82.35 -68.14 31 0.336 0.664 + 0.400000 28 176.49 246.48 71.68 -70.20 24 0.312 0.688 + 0.380000 29 202.37 261.58 62.11 -72.27 22 0.289 0.711 + 0.380000 30 228.25 277.57 52.65 -75.00 17 0.267 0.733 + 0.380000 31 254.13 293.92 42.37 -78.56 17 0.248 0.752 + 0.360000 29 202.37 265.47 61.58 -72.97 10 0.286 0.714 + 0.360000 30 228.25 277.09 52.44 -75.15 21 0.266 0.734 + 0.360000 31 254.13 293.41 43.16 -77.91 41 0.248 0.752 + 0.360000 32 280.02 310.08 35.32 -80.78 13 0.230 0.770 + 0.340000 31 254.13 295.45 42.91 -78.17 12 0.245 0.755 + 0.340000 32 280.02 310.79 34.23 -80.95 31 0.227 0.773 + 0.340000 33 305.90 328.35 26.18 -83.88 25 0.212 0.788 + 0.340000 34 331.78 344.33 18.48 -87.02 14 0.198 0.802 + 0.320000 32 280.02 313.68 33.59 -81.47 11 0.225 0.775 + 0.320000 33 305.90 328.74 25.37 -84.26 27 0.209 0.791 + 0.320000 34 331.78 344.81 17.97 -86.98 26 0.195 0.805 + 0.320000 35 357.66 362.52 10.20 -90.26 19 0.182 0.818 + 0.300000 34 331.78 345.46 17.13 -87.38 25 0.194 0.806 + 0.300000 35 357.66 362.47 9.48 -90.28 30 0.181 0.819 + 0.300000 36 383.54 380.22 3.15 -92.98 22 0.170 0.830 + 0.280000 35 357.66 363.62 9.44 -90.41 23 0.180 0.820 + 0.280000 36 383.54 380.54 2.18 -93.14 24 0.168 0.832 + 0.280000 37 409.43 400.41 -4.99 -96.29 15 0.156 0.844 + 0.280000 38 435.31 418.62 -12.09 -99.67 17 0.145 0.855 + 0.260000 36 383.54 379.73 2.01 -93.43 11 0.168 0.832 + 0.260000 37 409.43 399.91 -4.41 -95.91 27 0.156 0.844 + 0.260000 38 435.31 418.72 -11.24 -98.78 19 0.146 0.854 + 0.260000 39 461.19 439.51 -18.00 -101.97 17 0.136 0.864 + 0.240000 37 409.43 398.91 -4.96 -96.50 16 0.156 0.844 + 0.240000 38 435.31 421.95 -11.65 -99.15 24 0.143 0.857 + 0.240000 39 461.19 439.28 -17.10 -101.39 26 0.135 0.865 + 0.240000 40 487.07 457.14 -22.78 -103.97 17 0.127 0.873 + 0.220000 38 435.31 418.89 -11.53 -99.30 17 0.145 0.855 + 0.220000 39 461.19 438.97 -17.23 -101.42 19 0.135 0.865 + 0.220000 40 487.07 459.03 -22.99 -103.83 21 0.126 0.874 + 0.220000 41 512.95 477.76 -28.23 -106.13 24 0.118 0.882 + 0.200000 39 461.19 437.03 -17.75 -101.88 16 0.134 0.866 + 0.200000 40 487.07 457.97 -22.72 -103.64 23 0.126 0.874 + 0.200000 41 512.95 479.57 -27.50 -105.51 23 0.118 0.882 + 0.200000 42 538.84 500.17 -32.27 -107.58 17 0.111 0.889 + 0.180000 39 461.19 439.00 -18.39 -102.60 13 0.134 0.866 + 0.180000 40 487.07 456.71 -22.40 -103.69 15 0.126 0.874 + 0.180000 41 512.95 477.63 -27.38 -105.31 20 0.118 0.882 + 0.180000 42 538.84 498.87 -32.12 -107.07 19 0.110 0.890 + 0.180000 43 564.72 521.23 -36.82 -109.09 14 0.103 0.897 + 0.160000 40 487.07 455.30 -23.70 -104.66 13 0.125 0.875 + 0.160000 41 512.95 478.13 -27.79 -105.66 14 0.117 0.883 + 0.160000 42 538.84 501.19 -32.00 -106.90 21 0.109 0.891 + 0.160000 43 564.72 521.04 -35.84 -108.16 23 0.103 0.897 + 0.160000 44 590.60 543.78 -39.45 -109.66 12 0.097 0.903 + 0.140000 42 538.84 500.67 -31.97 -107.11 23 0.109 0.891 + 0.140000 43 564.72 520.44 -35.53 -107.95 28 0.103 0.897 + 0.140000 44 590.60 543.49 -39.32 -109.09 21 0.096 0.904 + 0.120000 43 564.72 523.46 -35.49 -108.19 24 0.103 0.897 + 0.120000 44 590.60 543.43 -38.64 -108.72 30 0.096 0.904 + 0.120000 45 616.48 567.50 -41.84 -109.45 15 0.090 0.910 + 0.120000 46 642.36 588.09 -44.61 -110.15 11 0.086 0.914 + 0.100000 44 590.60 544.10 -38.98 -108.99 30 0.096 0.904 + 0.100000 45 616.48 565.94 -41.50 -109.17 27 0.090 0.910 + 0.100000 46 642.36 590.97 -43.60 -109.44 25 0.086 0.914 + 0.080000 45 616.48 565.13 -41.56 -109.35 22 0.090 0.910 + 0.080000 46 642.36 589.10 -43.53 -109.15 35 0.085 0.915 + 0.080000 47 668.25 613.42 -45.53 -109.08 22 0.080 0.920 + 0.060000 46 642.36 588.52 -43.57 -109.34 25 0.085 0.915 + 0.060000 47 668.25 613.66 -45.19 -108.74 29 0.080 0.920 + 0.060000 48 694.13 637.40 -46.76 -108.27 18 0.075 0.925 + 0.040000 46 642.36 589.84 -44.31 -109.85 16 0.084 0.916 + 0.040000 47 668.25 612.99 -45.25 -108.86 33 0.080 0.920 + 0.040000 48 694.13 638.69 -46.21 -107.97 18 0.076 0.924 + 0.040000 49 720.01 663.38 -47.29 -107.05 16 0.071 0.929 + 0.020000 48 694.13 639.63 -46.25 -107.98 34 0.075 0.925 + 0.020000 49 720.01 662.44 -46.74 -106.70 36 0.071 0.929 + 0.000000 48 694.13 636.73 -46.71 -108.57 17 0.075 0.925 + 0.000000 49 720.01 663.81 -46.71 -106.66 35 0.071 0.929 + 0.000000 50 745.89 688.22 -46.71 -105.03 25 0.068 0.932 + 0.000000 51 771.77 714.13 -46.71 -103.42 11 0.064 0.936 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -522.33 -78.68 30.78 32 0.884 0.116 2.223 + 2 -496.45 -81.66 27.80 92 0.876 0.124 2.144 + 3 -470.56 -84.14 25.32 164 0.868 0.132 2.027 + 4 -444.68 -86.17 23.29 185 0.858 0.142 1.884 + 5 -418.80 -87.07 22.39 170 0.848 0.152 1.777 + 6 -392.92 -87.47 21.98 153 0.837 0.163 1.702 + 7 -367.04 -87.31 22.14 166 0.823 0.177 1.607 + 8 -341.15 -86.55 22.90 131 0.811 0.189 1.546 + 9 -315.27 -85.03 24.43 91 0.794 0.206 1.481 + 10 -289.39 -83.50 25.95 115 0.778 0.222 1.431 + 11 -263.51 -81.80 27.65 131 0.761 0.239 1.383 + 12 -237.62 -79.57 29.89 82 0.740 0.260 1.317 + 13 -211.74 -77.25 32.21 81 0.721 0.279 1.307 + 14 -185.86 -74.91 34.55 77 0.697 0.303 1.249 + 15 -159.98 -72.97 36.48 76 0.674 0.326 1.211 + 16 -134.10 -70.88 38.57 90 0.649 0.351 1.184 + 17 -108.21 -69.03 40.42 69 0.622 0.378 1.149 + 18 -82.33 -67.51 41.95 73 0.595 0.405 1.160 + 19 -56.45 -65.93 43.53 64 0.566 0.434 1.126 + 20 -30.57 -64.79 44.67 67 0.536 0.464 1.126 + 21 -4.69 -64.00 45.46 66 0.505 0.495 1.101 + 22 21.20 -63.50 45.96 42 0.476 0.524 1.087 + 23 47.08 -63.73 45.73 58 0.446 0.554 1.057 + 24 72.96 -64.33 45.12 60 0.415 0.585 1.063 + 25 98.84 -65.22 44.24 41 0.386 0.614 1.045 + 26 124.72 -66.68 42.78 55 0.360 0.640 1.040 + 27 150.61 -68.22 41.24 43 0.336 0.664 1.038 + 28 176.49 -70.20 39.26 24 0.312 0.688 1.030 + 29 202.37 -72.49 36.97 32 0.288 0.712 1.025 + 30 228.25 -75.08 34.37 38 0.267 0.733 1.020 + 31 254.13 -78.11 31.35 70 0.247 0.753 1.017 + 32 280.02 -81.02 28.44 55 0.228 0.772 1.004 + 33 305.90 -84.07 25.38 52 0.210 0.790 1.003 + 34 331.78 -87.14 22.32 65 0.195 0.805 1.002 + 35 357.66 -90.32 19.14 72 0.181 0.819 0.998 + 36 383.54 -93.13 16.32 57 0.168 0.832 0.999 + 37 409.43 -96.17 13.29 58 0.156 0.844 0.990 + 38 435.31 -99.20 10.25 77 0.144 0.856 0.987 + 39 461.19 -101.76 7.69 91 0.135 0.865 0.982 + 40 487.07 -103.91 5.55 89 0.126 0.874 0.984 + 41 512.95 -105.67 3.79 81 0.118 0.882 0.982 + 42 538.84 -107.15 2.31 80 0.110 0.890 0.968 + 43 564.72 -108.25 1.21 89 0.103 0.897 0.974 + 44 590.60 -109.01 0.44 93 0.096 0.904 0.969 + 45 616.48 -109.30 0.16 64 0.090 0.910 0.972 + 46 642.36 -109.46 0.00 112 0.085 0.915 0.964 + 47 668.25 -108.88 0.58 84 0.080 0.920 0.971 + 48 694.13 -108.15 1.30 87 0.075 0.925 0.963 + 49 720.01 -106.75 2.71 87 0.071 0.929 0.962 + 50 745.89 -105.03 4.42 25 0.068 0.932 0.962 + 51 771.77 -103.42 6.03 11 0.064 0.936 0.954 +# Part 1: Free energy perturbation summary: + +# Calculation for system with full exclusion, residues 49 +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -9.753 48.568 0.000 + 0.980000 9.676 9.676 -9.505 58.321 9.715 + 0.960000 9.453 19.129 -9.167 67.826 19.194 + 0.940000 9.332 28.461 -8.887 76.993 28.443 + 0.920000 8.975 37.436 -8.711 85.879 37.374 + 0.900000 8.699 46.135 -8.358 94.590 46.079 + 0.880000 8.518 54.653 -8.352 102.948 54.517 + 0.860000 8.202 62.855 -7.882 111.300 62.794 + 0.840000 8.129 70.984 -7.599 119.182 70.799 + 0.820000 7.670 78.654 -7.411 126.781 78.434 + 0.800000 7.352 86.006 -7.149 134.193 85.815 + 0.780000 7.192 93.198 -7.000 141.342 92.986 + 0.760000 6.907 100.104 -6.531 148.342 99.939 + 0.740000 6.570 106.674 -6.060 154.873 106.489 + 0.720000 6.061 112.735 -5.672 160.933 112.550 + 0.700000 5.753 118.488 -5.341 166.604 118.262 + 0.680000 5.438 123.926 -5.026 171.945 123.651 + 0.660000 5.049 128.975 -4.653 176.971 128.689 + 0.640000 4.742 133.718 -4.019 181.624 133.387 + 0.620000 4.203 137.921 -3.516 185.643 137.498 + 0.600000 3.624 141.545 -3.013 189.159 141.068 + 0.580000 3.130 144.675 -2.475 192.171 144.139 + 0.560000 2.651 147.325 -1.897 194.646 146.702 + 0.540000 2.050 149.376 -1.555 196.544 148.676 + 0.520000 1.334 150.710 -0.912 198.098 150.120 + 0.500000 0.910 151.620 -0.322 199.011 151.031 + 0.480000 0.292 151.912 0.501 199.333 151.339 + 0.460000 -0.526 151.386 1.295 198.832 150.825 + 0.440000 -1.347 150.039 2.062 197.536 149.504 + 0.420000 -1.993 148.046 2.970 195.474 147.476 + 0.400000 -2.921 145.125 3.520 192.504 144.530 + 0.380000 -3.417 141.708 4.750 188.984 141.062 + 0.360000 -4.860 136.848 5.536 184.234 136.257 + 0.340000 -5.155 131.693 6.316 178.697 130.911 + 0.320000 -6.040 125.653 6.906 172.382 124.733 + 0.300000 -6.818 118.835 7.363 165.476 117.871 + 0.280000 -7.302 111.533 8.030 158.113 110.539 + 0.260000 -8.209 103.324 8.685 150.083 102.419 + 0.240000 -9.030 94.294 9.351 141.398 93.562 + 0.220000 -9.300 84.994 9.509 132.047 84.236 + 0.200000 -9.982 75.012 9.874 122.538 74.491 + 0.180000 -10.277 64.735 10.413 112.663 64.415 + 0.160000 -10.863 53.872 11.018 102.250 53.777 + 0.140000 -11.264 42.609 11.567 91.232 42.636 + 0.120000 -11.688 30.921 12.125 79.665 31.009 + 0.100000 -12.187 18.734 12.618 67.540 18.853 + 0.080000 -12.526 6.208 13.073 54.922 6.281 + 0.060000 -13.062 -6.854 13.395 41.849 -6.787 + 0.040000 -13.691 -20.545 14.031 28.454 -20.330 + 0.020000 -13.974 -34.519 14.423 14.423 -34.332 + 0.000000 -14.409 -48.927 0.000 0.000 -48.748 + +# Min energy-gap is: -533.10 +# Max energy-gap is: 787.90 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -520.15 0.00 509.21 -78.74 21 0.884 0.116 + 1.000000 2 -494.25 0.00 483.64 -81.66 37 0.877 0.123 + 1.000000 3 -468.34 0.00 459.85 -84.47 24 0.869 0.131 + 0.980000 1 -520.15 -0.64 509.72 -79.19 11 0.884 0.116 + 0.980000 2 -494.25 -0.12 483.17 -81.96 33 0.875 0.125 + 0.980000 3 -468.34 0.35 457.82 -84.67 35 0.867 0.133 + 0.980000 4 -442.44 0.78 435.93 -87.34 10 0.859 0.141 + 0.960000 2 -494.25 -0.37 482.67 -82.32 27 0.874 0.126 + 0.960000 3 -468.34 0.39 459.73 -84.25 46 0.868 0.132 + 0.960000 4 -442.44 1.30 435.87 -86.60 15 0.859 0.141 + 0.940000 3 -468.34 0.29 458.47 -84.35 37 0.867 0.133 + 0.940000 4 -442.44 1.72 436.20 -86.33 40 0.858 0.142 + 0.920000 3 -468.34 0.07 458.97 -84.84 18 0.866 0.134 + 0.920000 4 -442.44 1.68 435.73 -86.12 41 0.858 0.142 + 0.920000 5 -416.54 3.51 416.38 -87.50 29 0.849 0.151 + 0.900000 4 -442.44 1.62 434.38 -86.34 45 0.857 0.143 + 0.900000 5 -416.54 3.86 411.36 -87.38 33 0.848 0.152 + 0.880000 4 -442.44 1.76 434.08 -86.71 16 0.855 0.145 + 0.880000 5 -416.54 3.98 412.89 -87.31 49 0.847 0.153 + 0.880000 6 -390.64 6.87 389.53 -88.17 24 0.837 0.163 + 0.860000 4 -442.44 1.12 433.90 -87.13 16 0.856 0.144 + 0.860000 5 -416.54 3.92 411.66 -87.35 43 0.846 0.154 + 0.860000 6 -390.64 7.11 390.50 -87.73 26 0.837 0.163 + 0.840000 5 -416.54 3.69 410.85 -87.62 19 0.845 0.155 + 0.840000 6 -390.64 7.55 390.46 -87.61 42 0.835 0.165 + 0.840000 7 -364.74 11.26 374.10 -87.84 26 0.824 0.176 + 0.820000 6 -390.64 7.05 390.54 -87.79 40 0.835 0.165 + 0.820000 7 -364.74 11.58 368.78 -87.56 33 0.823 0.177 + 0.820000 8 -338.83 16.36 353.59 -87.62 14 0.811 0.189 + 0.800000 6 -390.64 7.59 389.45 -88.06 22 0.833 0.167 + 0.800000 7 -364.74 12.07 369.72 -87.44 47 0.821 0.179 + 0.800000 8 -338.83 16.61 348.33 -87.09 17 0.810 0.190 + 0.780000 7 -364.74 11.35 369.31 -87.60 34 0.821 0.179 + 0.780000 8 -338.83 17.03 349.14 -86.72 42 0.809 0.191 + 0.760000 7 -364.74 10.75 368.94 -88.04 29 0.822 0.178 + 0.760000 8 -338.83 16.98 349.19 -86.58 29 0.808 0.192 + 0.760000 9 -312.93 23.08 330.35 -85.47 19 0.793 0.207 + 0.740000 8 -338.83 16.37 349.81 -87.01 25 0.809 0.191 + 0.740000 9 -312.93 23.07 330.27 -85.30 28 0.794 0.206 + 0.740000 10 -287.03 29.82 313.06 -84.09 22 0.778 0.222 + 0.720000 9 -312.93 23.03 330.14 -85.35 34 0.791 0.209 + 0.720000 10 -287.03 29.89 311.79 -83.86 33 0.778 0.222 + 0.720000 11 -261.13 37.24 293.12 -82.57 15 0.760 0.240 + 0.700000 9 -312.93 23.48 330.25 -85.81 10 0.791 0.209 + 0.700000 10 -287.03 30.05 312.05 -83.86 39 0.776 0.224 + 0.700000 11 -261.13 37.03 295.09 -82.32 35 0.762 0.238 + 0.680000 10 -287.03 30.85 311.75 -83.93 23 0.774 0.226 + 0.680000 11 -261.13 37.49 295.19 -82.02 41 0.759 0.241 + 0.680000 12 -235.23 45.43 276.46 -80.17 20 0.739 0.261 + 0.660000 11 -261.13 37.19 294.21 -82.25 36 0.757 0.243 + 0.660000 12 -235.23 45.80 277.50 -79.94 38 0.739 0.261 + 0.640000 12 -235.23 45.82 277.67 -79.99 17 0.739 0.261 + 0.640000 13 -209.32 54.76 261.32 -77.76 46 0.720 0.280 + 0.640000 14 -183.42 63.82 250.41 -75.97 12 0.700 0.300 + 0.620000 12 -235.23 45.80 276.47 -80.30 12 0.735 0.265 + 0.620000 13 -209.32 55.43 262.63 -77.61 23 0.718 0.282 + 0.620000 14 -183.42 64.82 245.66 -75.38 37 0.695 0.305 + 0.620000 15 -157.52 74.01 229.16 -73.81 14 0.674 0.326 + 0.600000 13 -209.32 56.75 260.16 -77.69 11 0.713 0.287 + 0.600000 14 -183.42 64.83 245.34 -75.37 26 0.694 0.306 + 0.600000 15 -157.52 74.43 229.92 -73.43 31 0.672 0.328 + 0.600000 16 -131.62 84.94 215.57 -71.76 19 0.648 0.352 + 0.580000 15 -157.52 74.27 229.85 -73.52 31 0.670 0.330 + 0.580000 16 -131.62 84.74 215.81 -71.53 33 0.648 0.352 + 0.580000 17 -105.72 96.45 199.71 -69.94 15 0.621 0.379 + 0.560000 16 -131.62 85.45 214.58 -71.36 36 0.644 0.356 + 0.560000 17 -105.72 96.17 200.49 -69.53 23 0.619 0.381 + 0.560000 18 -79.81 107.31 187.32 -68.39 17 0.596 0.404 + 0.540000 17 -105.72 95.77 200.59 -69.83 31 0.620 0.380 + 0.540000 18 -79.81 107.43 186.26 -67.97 29 0.590 0.410 + 0.540000 19 -53.91 119.23 174.70 -66.96 14 0.565 0.435 + 0.520000 18 -79.81 107.39 186.72 -68.21 20 0.590 0.410 + 0.520000 19 -53.91 119.72 174.23 -66.58 34 0.562 0.438 + 0.520000 20 -28.01 132.19 160.34 -65.81 20 0.532 0.468 + 0.500000 18 -79.81 106.57 187.53 -69.08 10 0.592 0.408 + 0.500000 19 -53.91 119.23 172.70 -66.88 16 0.560 0.440 + 0.500000 20 -28.01 132.74 160.74 -65.50 30 0.533 0.467 + 0.500000 21 -2.11 145.41 147.50 -65.00 23 0.502 0.498 + 0.480000 20 -28.01 131.92 160.33 -65.88 15 0.533 0.467 + 0.480000 21 -2.11 145.43 149.31 -64.81 26 0.505 0.495 + 0.480000 22 23.79 158.54 135.54 -64.54 24 0.474 0.526 + 0.480000 23 49.70 172.72 124.50 -65.08 11 0.445 0.555 + 0.460000 21 -2.11 144.43 146.87 -65.20 17 0.496 0.504 + 0.460000 22 23.79 160.12 137.33 -64.56 18 0.471 0.529 + 0.460000 23 49.70 172.11 124.83 -64.61 22 0.446 0.554 + 0.460000 24 75.60 186.44 113.17 -65.54 16 0.413 0.587 + 0.440000 23 49.70 172.77 123.56 -64.96 24 0.441 0.559 + 0.440000 24 75.60 187.52 113.31 -65.29 25 0.414 0.586 + 0.440000 25 101.50 201.09 100.84 -66.49 19 0.385 0.615 + 0.420000 24 75.60 187.79 112.00 -65.81 18 0.410 0.590 + 0.420000 25 101.50 200.78 100.99 -66.45 23 0.383 0.617 + 0.420000 26 127.40 215.73 90.40 -67.66 24 0.360 0.640 + 0.420000 27 153.30 230.75 80.23 -69.75 12 0.334 0.666 + 0.400000 26 127.40 215.79 89.39 -68.24 24 0.354 0.646 + 0.400000 27 153.30 231.19 80.16 -69.55 28 0.332 0.668 + 0.400000 28 179.21 246.56 69.42 -71.69 25 0.310 0.690 + 0.380000 29 205.11 262.54 60.18 -73.73 21 0.287 0.713 + 0.380000 30 231.01 277.83 51.02 -76.43 17 0.266 0.734 + 0.380000 31 256.91 293.99 40.49 -80.07 17 0.246 0.754 + 0.360000 29 205.11 265.35 58.91 -74.58 11 0.283 0.717 + 0.360000 30 231.01 277.67 49.77 -76.87 22 0.263 0.737 + 0.360000 31 256.91 294.24 40.83 -79.56 40 0.246 0.754 + 0.360000 32 282.81 310.59 33.54 -82.37 12 0.228 0.772 + 0.340000 31 256.91 294.51 40.73 -79.78 13 0.243 0.757 + 0.340000 32 282.81 311.43 32.26 -82.52 30 0.226 0.774 + 0.340000 33 308.72 327.93 23.59 -85.60 26 0.211 0.789 + 0.340000 34 334.62 344.72 16.92 -88.51 13 0.197 0.803 + 0.320000 32 282.81 313.70 31.62 -83.06 11 0.224 0.776 + 0.320000 33 308.72 328.81 23.07 -85.92 28 0.208 0.792 + 0.320000 34 334.62 345.40 15.81 -88.66 25 0.194 0.806 + 0.320000 35 360.52 362.53 7.81 -92.02 19 0.181 0.819 + 0.300000 34 334.62 345.62 15.04 -89.00 27 0.193 0.807 + 0.300000 35 360.52 363.21 7.19 -92.06 31 0.179 0.821 + 0.300000 36 386.42 381.03 -0.15 -95.00 20 0.168 0.832 + 0.280000 35 360.52 363.19 7.20 -92.14 26 0.178 0.822 + 0.280000 36 386.42 381.82 -0.02 -94.88 21 0.166 0.834 + 0.280000 37 412.32 400.49 -7.06 -97.99 15 0.155 0.845 + 0.280000 38 438.23 418.72 -14.07 -101.37 17 0.144 0.856 + 0.260000 36 386.42 381.49 -0.25 -95.24 10 0.165 0.835 + 0.260000 37 412.32 401.43 -6.44 -97.58 27 0.155 0.845 + 0.260000 38 438.23 418.98 -13.24 -100.45 18 0.145 0.855 + 0.260000 39 464.13 439.15 -20.15 -103.78 18 0.135 0.865 + 0.240000 37 412.32 398.82 -6.86 -98.12 16 0.155 0.845 + 0.240000 38 438.23 421.49 -13.59 -100.82 24 0.142 0.858 + 0.240000 39 464.13 438.80 -19.31 -103.16 27 0.134 0.866 + 0.240000 40 490.03 457.92 -24.88 -105.75 16 0.126 0.874 + 0.220000 38 438.23 418.64 -13.59 -101.00 17 0.144 0.856 + 0.220000 39 464.13 438.76 -19.16 -103.11 19 0.134 0.866 + 0.220000 40 490.03 459.47 -24.99 -105.54 21 0.125 0.875 + 0.220000 41 515.93 478.08 -30.61 -108.03 25 0.117 0.883 + 0.200000 39 464.13 437.64 -19.77 -103.61 16 0.133 0.867 + 0.200000 40 490.03 458.76 -24.68 -105.37 23 0.125 0.875 + 0.200000 41 515.93 479.49 -29.50 -107.27 23 0.117 0.883 + 0.200000 42 541.83 499.99 -34.92 -109.55 18 0.110 0.890 + 0.180000 39 464.13 439.44 -20.71 -104.39 15 0.132 0.868 + 0.180000 40 490.03 458.24 -24.80 -105.56 14 0.125 0.875 + 0.180000 41 515.93 478.89 -29.68 -107.19 21 0.116 0.884 + 0.180000 42 541.83 500.45 -34.20 -108.90 17 0.109 0.891 + 0.180000 43 567.74 521.47 -38.84 -110.87 14 0.102 0.898 + 0.160000 40 490.03 460.39 -25.89 -106.45 13 0.123 0.877 + 0.160000 41 515.93 478.67 -29.86 -107.44 13 0.116 0.884 + 0.160000 42 541.83 500.43 -34.00 -108.68 22 0.109 0.891 + 0.160000 43 567.74 522.45 -37.87 -109.96 22 0.103 0.897 + 0.160000 44 593.64 543.62 -41.46 -111.46 12 0.096 0.904 + 0.140000 42 541.83 500.68 -34.23 -108.93 26 0.108 0.892 + 0.140000 43 567.74 521.51 -37.58 -109.77 24 0.102 0.898 + 0.140000 44 593.64 543.46 -41.28 -110.87 22 0.096 0.904 + 0.120000 43 567.74 523.54 -37.60 -109.98 25 0.102 0.898 + 0.120000 44 593.64 544.49 -40.65 -110.52 29 0.096 0.904 + 0.120000 45 619.54 567.64 -43.81 -111.25 15 0.090 0.910 + 0.120000 46 645.44 589.03 -46.67 -111.98 11 0.085 0.915 + 0.100000 44 593.64 544.79 -41.09 -110.80 31 0.095 0.905 + 0.100000 45 619.54 567.35 -43.58 -111.00 26 0.089 0.911 + 0.100000 46 645.44 590.94 -45.69 -111.27 25 0.085 0.915 + 0.080000 45 619.54 565.77 -43.63 -111.16 23 0.090 0.910 + 0.080000 46 645.44 590.36 -45.60 -110.98 35 0.085 0.915 + 0.080000 47 671.34 613.50 -47.60 -110.92 21 0.080 0.920 + 0.060000 45 619.54 564.83 -44.29 -111.81 10 0.089 0.911 + 0.060000 46 645.44 590.54 -45.70 -111.13 24 0.084 0.916 + 0.060000 47 671.34 616.09 -47.28 -110.56 29 0.079 0.921 + 0.060000 48 697.25 639.48 -48.82 -110.11 17 0.075 0.925 + 0.040000 46 645.44 589.61 -46.38 -111.67 18 0.084 0.916 + 0.040000 47 671.34 615.15 -47.31 -110.66 31 0.079 0.921 + 0.040000 48 697.25 638.56 -48.23 -109.84 18 0.075 0.925 + 0.040000 49 723.15 663.88 -49.36 -108.90 17 0.071 0.929 + 0.020000 48 697.25 640.71 -48.31 -109.80 35 0.075 0.925 + 0.020000 49 723.15 663.71 -48.79 -108.53 35 0.071 0.929 + 0.000000 48 697.25 639.18 -48.75 -110.33 16 0.075 0.925 + 0.000000 49 723.15 664.02 -48.75 -108.54 37 0.071 0.929 + 0.000000 50 749.05 689.62 -48.75 -106.81 24 0.067 0.933 + 0.000000 51 774.95 714.73 -48.75 -105.26 10 0.064 0.936 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -520.15 -78.90 32.38 32 0.884 0.116 2.223 + 2 -494.25 -81.94 29.34 97 0.876 0.124 2.143 + 3 -468.34 -84.46 26.82 160 0.867 0.133 2.022 + 4 -442.44 -86.47 24.82 183 0.857 0.143 1.884 + 5 -416.54 -87.40 23.88 173 0.847 0.153 1.773 + 6 -390.64 -87.83 23.45 154 0.835 0.165 1.701 + 7 -364.74 -87.66 23.62 169 0.822 0.178 1.607 + 8 -338.83 -86.89 24.39 127 0.809 0.191 1.545 + 9 -312.93 -85.41 25.87 91 0.792 0.208 1.481 + 10 -287.03 -83.92 27.37 117 0.776 0.224 1.429 + 11 -261.13 -82.23 29.05 127 0.759 0.241 1.384 + 12 -235.23 -80.06 31.23 87 0.739 0.261 1.321 + 13 -209.32 -77.70 33.58 80 0.718 0.282 1.303 + 14 -183.42 -75.47 35.81 75 0.695 0.305 1.249 + 15 -157.52 -73.54 37.75 76 0.672 0.328 1.211 + 16 -131.62 -71.51 39.77 88 0.646 0.354 1.183 + 17 -105.72 -69.75 41.53 69 0.620 0.380 1.149 + 18 -79.81 -68.27 43.01 76 0.592 0.408 1.160 + 19 -53.91 -66.74 44.54 64 0.562 0.438 1.125 + 20 -28.01 -65.68 45.60 65 0.533 0.467 1.124 + 21 -2.11 -64.98 46.30 66 0.502 0.498 1.100 + 22 23.79 -64.55 46.73 42 0.473 0.527 1.086 + 23 49.70 -64.85 46.43 57 0.444 0.556 1.058 + 24 75.60 -65.51 45.77 59 0.413 0.587 1.064 + 25 101.50 -66.47 44.81 42 0.384 0.616 1.045 + 26 127.40 -67.95 43.33 48 0.357 0.643 1.040 + 27 153.30 -69.61 41.67 40 0.333 0.667 1.037 + 28 179.21 -71.69 39.59 25 0.310 0.690 1.031 + 29 205.11 -74.02 37.26 32 0.285 0.715 1.024 + 30 231.01 -76.68 34.60 39 0.264 0.736 1.018 + 31 256.91 -79.73 31.56 70 0.245 0.755 1.017 + 32 282.81 -82.60 28.68 53 0.226 0.774 1.005 + 33 308.72 -85.76 25.52 54 0.209 0.791 1.002 + 34 334.62 -88.77 22.51 65 0.194 0.806 1.003 + 35 360.52 -92.08 19.20 76 0.179 0.821 0.998 + 36 386.42 -95.00 16.28 51 0.167 0.833 0.998 + 37 412.32 -97.83 13.45 58 0.155 0.845 0.990 + 38 438.23 -100.89 10.39 76 0.144 0.856 0.986 + 39 464.13 -103.54 7.74 95 0.134 0.866 0.982 + 40 490.03 -105.67 5.61 87 0.125 0.875 0.985 + 41 515.93 -107.51 3.78 82 0.117 0.883 0.982 + 42 541.83 -108.99 2.29 83 0.109 0.891 0.967 + 43 567.74 -110.06 1.22 85 0.102 0.898 0.974 + 44 593.64 -110.81 0.47 94 0.096 0.904 0.969 + 45 619.54 -111.21 0.07 74 0.090 0.910 0.974 + 46 645.44 -111.28 0.00 113 0.085 0.915 0.964 + 47 671.34 -110.69 0.59 81 0.079 0.921 0.970 + 48 697.25 -109.97 1.32 86 0.075 0.925 0.962 + 49 723.15 -108.60 2.68 89 0.071 0.929 0.962 + 50 749.05 -106.81 4.47 24 0.067 0.933 0.963 + 51 774.95 -105.26 6.02 10 0.064 0.936 0.955 +# Part 1: Free energy perturbation summary: + +# Calculation for system with full exclusion, residues 200 +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -9.913 38.746 0.000 + 0.980000 9.838 9.838 -9.650 48.658 9.875 + 0.960000 9.602 19.440 -9.318 58.308 19.501 + 0.940000 9.482 28.922 -9.027 67.626 28.902 + 0.920000 9.127 38.049 -8.864 76.653 37.978 + 0.900000 8.831 46.880 -8.496 85.517 46.826 + 0.880000 8.668 55.549 -8.486 94.013 55.408 + 0.860000 8.346 63.895 -8.015 102.499 63.824 + 0.840000 8.257 72.152 -7.715 110.514 71.960 + 0.820000 7.793 79.945 -7.526 118.228 79.714 + 0.800000 7.460 87.406 -7.290 125.754 87.207 + 0.780000 7.302 94.708 -7.142 133.044 94.503 + 0.760000 7.041 101.749 -6.663 140.187 101.595 + 0.740000 6.706 108.456 -6.205 146.850 108.280 + 0.720000 6.198 114.653 -5.881 153.055 114.481 + 0.700000 5.896 120.549 -5.497 158.935 120.369 + 0.680000 5.646 126.195 -5.201 164.432 125.941 + 0.660000 5.203 131.398 -4.796 169.633 131.143 + 0.640000 4.915 136.314 -4.170 174.429 135.998 + 0.620000 4.354 140.667 -3.659 178.599 140.260 + 0.600000 3.776 144.443 -3.153 182.258 143.978 + 0.580000 3.269 147.712 -2.617 185.411 147.188 + 0.560000 2.787 150.499 -2.049 188.028 149.890 + 0.540000 2.197 152.695 -1.695 190.077 152.013 + 0.520000 1.489 154.185 -1.068 191.772 153.606 + 0.500000 1.060 155.245 -0.482 192.840 154.670 + 0.480000 0.452 155.697 0.359 193.322 155.137 + 0.460000 -0.362 155.335 1.046 192.963 154.776 + 0.440000 -1.205 154.130 1.811 191.916 153.651 + 0.420000 -1.759 152.372 2.712 190.105 151.865 + 0.400000 -2.675 149.697 3.253 187.393 149.172 + 0.380000 -3.158 146.539 4.484 184.140 145.966 + 0.360000 -4.603 141.935 5.291 179.656 141.423 + 0.340000 -4.894 137.041 6.059 174.365 136.330 + 0.320000 -5.796 131.245 6.656 168.306 130.402 + 0.300000 -6.564 124.680 7.119 161.650 123.793 + 0.280000 -7.063 117.618 7.760 154.531 116.702 + 0.260000 -7.953 109.665 8.409 146.771 108.846 + 0.240000 -8.760 100.905 9.078 138.362 100.261 + 0.220000 -9.024 91.881 9.248 129.284 91.210 + 0.200000 -9.701 82.180 9.621 120.037 81.736 + 0.180000 -9.996 72.184 10.138 110.416 71.927 + 0.160000 -10.610 61.574 10.708 100.277 61.553 + 0.140000 -10.989 50.585 11.329 89.570 50.705 + 0.120000 -11.382 39.203 11.913 78.241 39.349 + 0.100000 -11.966 27.237 12.386 66.328 27.410 + 0.080000 -12.320 14.916 12.864 53.942 15.056 + 0.060000 -12.814 2.102 13.130 41.078 2.217 + 0.040000 -13.461 -11.358 13.800 27.947 -11.078 + 0.020000 -13.705 -25.063 14.147 14.147 -24.831 + 0.000000 -14.148 -39.210 0.000 0.000 -38.978 + +# Min energy-gap is: -544.08 +# Max energy-gap is: 770.29 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -531.20 0.00 519.78 -77.54 19 0.887 0.113 + 1.000000 2 -505.42 0.00 494.63 -80.32 36 0.880 0.120 + 1.000000 3 -479.65 0.00 471.80 -83.17 26 0.872 0.128 + 0.980000 1 -531.20 -0.67 519.25 -78.11 10 0.887 0.113 + 0.980000 2 -505.42 -0.16 494.10 -80.73 28 0.879 0.121 + 0.980000 3 -479.65 0.27 470.94 -83.09 35 0.871 0.129 + 0.980000 4 -453.88 0.69 444.96 -85.74 15 0.864 0.136 + 0.960000 2 -505.42 -0.52 494.54 -81.08 19 0.878 0.122 + 0.960000 3 -479.65 0.26 469.81 -82.96 51 0.871 0.129 + 0.960000 4 -453.88 1.18 444.66 -85.22 18 0.863 0.137 + 0.940000 3 -479.65 0.12 469.51 -83.16 37 0.871 0.129 + 0.940000 4 -453.88 1.59 445.42 -85.08 41 0.862 0.138 + 0.940000 5 -428.11 2.77 424.06 -86.65 10 0.854 0.146 + 0.920000 3 -479.65 -0.18 470.63 -83.62 11 0.870 0.130 + 0.920000 4 -453.88 1.41 445.85 -84.90 43 0.862 0.138 + 0.920000 5 -428.11 3.41 423.20 -86.37 34 0.853 0.147 + 0.900000 4 -453.88 1.19 445.55 -85.07 35 0.861 0.139 + 0.900000 5 -428.11 3.34 422.79 -85.96 42 0.853 0.147 + 0.900000 6 -402.34 5.82 402.75 -87.19 10 0.843 0.157 + 0.880000 5 -428.11 3.50 423.52 -86.06 49 0.852 0.148 + 0.880000 6 -402.34 6.37 401.88 -86.82 31 0.842 0.158 + 0.860000 4 -453.88 0.19 444.71 -86.08 14 0.860 0.140 + 0.860000 5 -428.11 3.47 422.76 -86.19 35 0.851 0.149 + 0.860000 6 -402.34 6.61 402.02 -86.48 35 0.842 0.158 + 0.840000 5 -428.11 2.63 423.49 -86.59 10 0.852 0.148 + 0.840000 6 -402.34 6.83 401.36 -86.43 46 0.841 0.159 + 0.840000 7 -376.56 11.01 379.75 -86.57 32 0.828 0.172 + 0.820000 6 -402.34 6.78 400.53 -86.64 35 0.839 0.161 + 0.820000 7 -376.56 10.88 380.35 -86.34 32 0.828 0.172 + 0.820000 8 -350.79 15.37 358.77 -86.28 20 0.816 0.184 + 0.800000 6 -402.34 6.63 400.73 -87.05 14 0.838 0.162 + 0.800000 7 -376.56 10.92 379.99 -86.36 41 0.828 0.172 + 0.800000 8 -350.79 15.35 363.04 -85.89 30 0.818 0.182 + 0.780000 7 -376.56 10.67 379.93 -86.63 24 0.828 0.172 + 0.780000 8 -350.79 15.56 360.19 -85.66 45 0.816 0.184 + 0.780000 9 -325.02 20.90 344.67 -84.96 15 0.804 0.196 + 0.760000 7 -376.56 10.20 380.94 -87.09 21 0.828 0.172 + 0.760000 8 -350.79 15.53 360.19 -85.63 33 0.815 0.185 + 0.760000 9 -325.02 22.06 341.53 -84.30 20 0.801 0.199 + 0.760000 10 -299.25 27.77 323.67 -83.50 11 0.787 0.213 + 0.740000 8 -350.79 15.56 359.77 -85.91 23 0.815 0.185 + 0.740000 9 -325.02 22.33 341.89 -84.14 27 0.800 0.200 + 0.740000 10 -299.25 28.56 323.73 -82.79 24 0.785 0.215 + 0.740000 11 -273.48 34.73 305.93 -81.88 10 0.770 0.230 + 0.720000 9 -325.02 22.06 340.97 -84.34 25 0.798 0.202 + 0.720000 10 -299.25 28.37 323.25 -82.72 41 0.785 0.215 + 0.720000 11 -273.48 36.26 304.82 -81.10 17 0.768 0.232 + 0.700000 9 -325.02 22.77 340.87 -84.70 10 0.798 0.202 + 0.700000 10 -299.25 28.76 323.03 -82.67 37 0.783 0.217 + 0.700000 11 -273.48 35.60 305.34 -80.99 36 0.770 0.230 + 0.680000 10 -299.25 30.34 322.21 -82.59 16 0.781 0.219 + 0.680000 11 -273.48 36.00 304.85 -80.77 43 0.767 0.233 + 0.680000 12 -247.70 43.71 286.84 -78.81 22 0.749 0.251 + 0.660000 11 -273.48 35.32 304.64 -81.23 31 0.767 0.233 + 0.660000 12 -247.70 43.86 288.73 -78.73 37 0.750 0.250 + 0.660000 13 -221.93 52.00 275.92 -76.81 16 0.734 0.266 + 0.640000 12 -247.70 43.82 288.39 -78.74 19 0.748 0.252 + 0.640000 13 -221.93 54.28 272.57 -75.89 43 0.728 0.272 + 0.640000 14 -196.16 62.54 257.93 -74.06 16 0.708 0.292 + 0.620000 13 -221.93 52.81 272.22 -76.31 26 0.727 0.273 + 0.620000 14 -196.16 62.90 255.96 -73.53 32 0.705 0.295 + 0.620000 15 -170.39 71.63 241.56 -71.95 19 0.687 0.313 + 0.600000 14 -196.16 62.26 257.04 -74.08 24 0.706 0.294 + 0.600000 15 -170.39 72.21 240.78 -71.59 34 0.684 0.316 + 0.600000 16 -144.61 83.28 226.90 -69.51 21 0.659 0.341 + 0.580000 15 -170.39 72.38 241.13 -71.70 25 0.683 0.317 + 0.580000 16 -144.61 82.61 226.47 -69.44 38 0.661 0.339 + 0.580000 17 -118.84 93.61 211.20 -67.52 18 0.634 0.366 + 0.560000 16 -144.61 84.48 225.74 -69.15 27 0.656 0.344 + 0.560000 17 -118.84 93.40 210.97 -67.41 29 0.634 0.366 + 0.560000 18 -93.07 105.46 198.22 -65.67 21 0.608 0.392 + 0.540000 17 -118.84 93.73 211.08 -67.55 29 0.632 0.368 + 0.540000 18 -93.07 104.72 197.07 -65.51 28 0.606 0.394 + 0.540000 19 -67.30 116.56 183.33 -64.11 18 0.580 0.420 + 0.520000 18 -93.07 107.05 197.13 -65.46 15 0.602 0.398 + 0.520000 19 -67.30 117.13 183.58 -63.76 32 0.575 0.425 + 0.520000 20 -41.53 128.74 170.11 -62.66 24 0.548 0.452 + 0.500000 19 -67.30 115.86 183.69 -64.43 10 0.580 0.420 + 0.500000 20 -41.53 129.40 171.46 -62.47 32 0.548 0.452 + 0.500000 21 -15.75 141.92 157.91 -61.54 23 0.519 0.481 + 0.500000 22 10.02 154.35 146.64 -61.36 14 0.496 0.504 + 0.480000 20 -41.53 128.43 171.64 -62.92 12 0.548 0.452 + 0.480000 21 -15.75 141.86 158.56 -61.39 28 0.517 0.483 + 0.480000 22 10.02 155.95 145.74 -60.74 23 0.486 0.514 + 0.480000 23 35.79 170.23 133.94 -60.93 13 0.459 0.541 + 0.460000 22 10.02 154.84 145.98 -60.97 27 0.488 0.512 + 0.460000 23 35.79 169.26 133.81 -60.57 22 0.457 0.543 + 0.460000 24 61.56 183.83 122.07 -61.13 15 0.426 0.574 + 0.460000 25 87.33 196.44 111.08 -62.10 10 0.404 0.596 + 0.440000 23 35.79 168.50 134.17 -60.99 25 0.459 0.541 + 0.440000 24 61.56 183.01 122.73 -60.87 28 0.429 0.571 + 0.440000 25 87.33 200.91 110.97 -61.66 16 0.398 0.602 + 0.440000 26 113.11 211.30 101.15 -62.92 10 0.376 0.624 + 0.420000 24 61.56 182.86 121.79 -61.40 15 0.426 0.574 + 0.420000 25 87.33 196.64 111.17 -61.58 23 0.401 0.599 + 0.420000 26 113.11 211.47 101.00 -62.43 26 0.375 0.625 + 0.420000 27 138.88 227.05 89.54 -64.26 13 0.347 0.653 + 0.400000 26 113.11 212.62 99.87 -63.02 22 0.367 0.633 + 0.400000 27 138.88 227.54 90.44 -64.01 29 0.346 0.654 + 0.400000 28 164.65 242.05 79.74 -65.76 25 0.323 0.677 + 0.380000 29 190.42 257.86 70.91 -67.44 21 0.299 0.701 + 0.380000 30 216.19 273.68 60.64 -69.98 18 0.278 0.722 + 0.380000 31 241.97 289.65 50.76 -73.15 15 0.257 0.743 + 0.380000 32 267.74 305.32 41.03 -76.94 10 0.236 0.764 + 0.360000 29 190.42 262.01 69.36 -68.32 10 0.296 0.704 + 0.360000 30 216.19 273.90 60.19 -70.29 23 0.275 0.725 + 0.360000 31 241.97 290.07 51.24 -72.67 36 0.257 0.743 + 0.360000 32 267.74 305.72 43.19 -75.33 16 0.239 0.761 + 0.340000 31 241.97 289.42 51.68 -72.88 12 0.255 0.745 + 0.340000 32 267.74 306.75 42.28 -75.57 31 0.235 0.765 + 0.340000 33 293.51 323.63 33.68 -78.44 26 0.219 0.781 + 0.340000 34 319.28 340.26 26.52 -81.31 14 0.205 0.795 + 0.320000 32 267.74 311.13 42.14 -76.06 10 0.233 0.767 + 0.320000 33 293.51 323.28 33.46 -78.57 23 0.218 0.782 + 0.320000 34 319.28 340.24 26.13 -81.16 29 0.203 0.797 + 0.320000 35 345.06 357.76 18.35 -84.27 21 0.189 0.811 + 0.300000 34 319.28 341.50 25.39 -81.56 24 0.201 0.799 + 0.300000 35 345.06 359.13 17.77 -84.24 29 0.188 0.812 + 0.300000 36 370.83 376.17 10.97 -86.95 24 0.176 0.824 + 0.280000 35 345.06 360.09 17.75 -84.36 18 0.186 0.814 + 0.280000 36 370.83 375.91 10.92 -86.74 26 0.175 0.825 + 0.280000 37 396.60 395.63 3.61 -89.77 16 0.162 0.838 + 0.280000 38 422.37 414.56 -3.57 -92.99 16 0.151 0.849 + 0.260000 37 396.60 395.36 4.04 -89.55 28 0.162 0.838 + 0.260000 38 422.37 413.63 -2.75 -92.24 18 0.151 0.849 + 0.260000 39 448.14 432.94 -8.51 -94.95 16 0.141 0.859 + 0.240000 37 396.60 394.54 3.45 -90.17 16 0.161 0.839 + 0.240000 38 422.37 417.74 -3.30 -92.67 21 0.148 0.852 + 0.240000 39 448.14 433.37 -9.01 -94.86 30 0.140 0.860 + 0.240000 40 473.92 453.68 -14.25 -97.29 15 0.131 0.869 + 0.220000 38 422.37 416.01 -3.47 -92.94 16 0.150 0.850 + 0.220000 39 448.14 432.53 -8.60 -94.77 18 0.140 0.860 + 0.220000 40 473.92 452.64 -14.66 -97.11 21 0.130 0.870 + 0.220000 41 499.69 472.76 -19.88 -99.34 26 0.122 0.878 + 0.200000 39 448.14 431.61 -9.41 -95.34 15 0.139 0.861 + 0.200000 40 473.92 452.35 -14.47 -96.98 23 0.130 0.870 + 0.200000 41 499.69 472.89 -19.27 -98.81 25 0.122 0.878 + 0.200000 42 525.46 496.49 -24.58 -100.97 18 0.114 0.886 + 0.180000 39 448.14 434.60 -10.23 -96.16 11 0.138 0.862 + 0.180000 40 473.92 452.19 -14.31 -97.13 16 0.131 0.869 + 0.180000 41 499.69 473.63 -19.21 -98.62 19 0.122 0.878 + 0.180000 42 525.46 494.04 -23.60 -100.17 18 0.114 0.886 + 0.180000 43 551.23 514.93 -28.25 -101.96 14 0.107 0.893 + 0.160000 40 473.92 451.26 -15.34 -98.05 12 0.130 0.870 + 0.160000 41 499.69 472.91 -19.61 -98.95 15 0.122 0.878 + 0.160000 42 525.46 494.02 -23.13 -99.98 18 0.114 0.886 + 0.160000 43 551.23 516.30 -27.26 -101.19 25 0.107 0.893 + 0.160000 44 577.00 537.23 -31.48 -102.75 14 0.100 0.900 + 0.140000 42 525.46 493.48 -23.88 -100.36 24 0.113 0.887 + 0.140000 43 551.23 515.76 -27.29 -101.11 26 0.106 0.894 + 0.140000 44 577.00 537.88 -31.00 -102.12 21 0.099 0.901 + 0.120000 43 551.23 518.10 -27.53 -101.40 21 0.106 0.894 + 0.120000 44 577.00 537.63 -30.45 -101.83 32 0.100 0.900 + 0.120000 45 602.78 561.34 -33.54 -102.45 14 0.093 0.907 + 0.120000 46 628.55 583.72 -36.36 -103.09 12 0.089 0.911 + 0.100000 44 577.00 541.06 -30.83 -102.20 21 0.099 0.901 + 0.100000 45 602.78 560.17 -33.33 -102.29 31 0.094 0.906 + 0.100000 46 628.55 583.56 -35.69 -102.52 28 0.088 0.912 + 0.080000 45 602.78 562.14 -33.60 -102.57 18 0.093 0.907 + 0.080000 46 628.55 583.13 -35.40 -102.32 32 0.088 0.912 + 0.080000 47 654.32 607.08 -37.41 -102.18 27 0.083 0.917 + 0.060000 46 628.55 583.13 -35.79 -102.55 25 0.087 0.913 + 0.060000 47 654.32 607.25 -37.20 -101.92 24 0.083 0.917 + 0.060000 48 680.09 631.27 -38.71 -101.44 21 0.078 0.922 + 0.060000 49 705.86 655.18 -39.96 -101.07 11 0.074 0.926 + 0.040000 46 628.55 585.43 -36.45 -103.16 11 0.087 0.913 + 0.040000 47 654.32 606.31 -37.37 -102.19 33 0.083 0.917 + 0.040000 48 680.09 631.01 -38.36 -101.21 23 0.078 0.922 + 0.040000 49 705.86 657.73 -39.46 -100.15 14 0.073 0.927 + 0.020000 48 680.09 633.12 -38.49 -101.21 33 0.078 0.922 + 0.020000 49 705.86 656.51 -38.97 -99.90 38 0.073 0.927 + 0.000000 48 680.09 633.42 -38.98 -101.83 15 0.078 0.922 + 0.000000 49 705.86 656.52 -38.98 -99.89 33 0.073 0.927 + 0.000000 50 731.64 681.50 -38.98 -98.30 28 0.070 0.930 + 0.000000 51 757.41 707.33 -38.98 -96.60 12 0.066 0.934 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -531.20 -77.74 24.86 29 0.887 0.113 2.228 + 2 -505.42 -80.63 21.97 83 0.879 0.121 2.141 + 3 -479.65 -83.12 19.48 160 0.871 0.129 2.048 + 4 -453.88 -85.19 17.41 166 0.862 0.138 1.909 + 5 -428.11 -86.18 16.42 180 0.852 0.148 1.780 + 6 -402.34 -86.65 15.95 171 0.841 0.159 1.727 + 7 -376.56 -86.55 16.05 150 0.828 0.172 1.621 + 8 -350.79 -85.82 16.78 151 0.816 0.184 1.559 + 9 -325.02 -84.41 18.19 97 0.800 0.200 1.486 + 10 -299.25 -82.77 19.83 129 0.784 0.216 1.445 + 11 -273.48 -81.05 21.54 137 0.768 0.232 1.383 + 12 -247.70 -78.76 23.84 78 0.749 0.251 1.334 + 13 -221.93 -76.19 26.40 85 0.729 0.271 1.314 + 14 -196.16 -73.83 28.77 72 0.706 0.294 1.254 + 15 -170.39 -71.71 30.88 78 0.685 0.315 1.222 + 16 -144.61 -69.37 33.23 86 0.659 0.341 1.190 + 17 -118.84 -67.49 35.11 76 0.633 0.367 1.152 + 18 -93.07 -65.55 37.05 64 0.605 0.395 1.150 + 19 -67.30 -63.97 38.62 60 0.578 0.422 1.130 + 20 -41.53 -62.61 39.98 68 0.548 0.452 1.127 + 21 -15.75 -61.46 41.14 51 0.518 0.482 1.113 + 22 10.02 -60.97 41.62 64 0.489 0.511 1.086 + 23 35.79 -60.82 41.77 60 0.458 0.542 1.063 + 24 61.56 -61.08 41.52 58 0.427 0.573 1.066 + 25 87.33 -61.72 40.88 49 0.400 0.600 1.038 + 26 113.11 -62.74 39.86 58 0.372 0.628 1.042 + 27 138.88 -64.08 38.51 42 0.346 0.654 1.038 + 28 164.65 -65.76 36.84 25 0.323 0.677 1.031 + 29 190.42 -67.72 34.87 31 0.298 0.702 1.023 + 30 216.19 -70.15 32.44 41 0.276 0.724 1.019 + 31 241.97 -72.82 29.77 63 0.257 0.743 1.018 + 32 267.74 -75.79 26.80 67 0.236 0.764 1.008 + 33 293.51 -78.50 24.09 49 0.219 0.781 1.004 + 34 319.28 -81.33 21.26 67 0.203 0.797 1.000 + 35 345.06 -84.28 18.32 68 0.188 0.812 1.000 + 36 370.83 -86.84 15.76 50 0.175 0.825 0.995 + 37 396.60 -89.77 12.82 60 0.162 0.838 0.991 + 38 422.37 -92.69 9.90 71 0.150 0.850 0.987 + 39 448.14 -95.09 7.50 90 0.140 0.860 0.982 + 40 473.92 -97.24 5.35 87 0.131 0.869 0.984 + 41 499.69 -98.95 3.64 85 0.122 0.878 0.983 + 42 525.46 -100.37 2.23 78 0.114 0.886 0.967 + 43 551.23 -101.34 1.25 86 0.107 0.893 0.973 + 44 577.00 -102.13 0.46 88 0.100 0.900 0.967 + 45 602.78 -102.40 0.19 63 0.093 0.907 0.976 + 46 628.55 -102.60 0.00 108 0.088 0.912 0.964 + 47 654.32 -102.11 0.49 84 0.083 0.917 0.971 + 48 680.09 -101.37 1.23 92 0.078 0.922 0.960 + 49 705.86 -100.07 2.53 96 0.073 0.927 0.961 + 50 731.64 -98.30 4.29 28 0.070 0.930 0.966 + 51 757.41 -96.60 6.00 12 0.066 0.934 0.952 +# Part 1: Free energy perturbation summary: + +# Calculation for system with full exclusion, residues 221 +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -8.789 88.591 0.000 + 0.980000 8.715 8.715 -8.546 97.380 8.752 + 0.960000 8.503 17.219 -8.212 105.926 17.277 + 0.940000 8.381 25.600 -7.987 114.138 25.574 + 0.920000 8.041 33.641 -7.810 122.126 33.588 + 0.900000 7.806 41.447 -7.444 129.935 41.396 + 0.880000 7.632 49.079 -7.445 137.379 48.934 + 0.860000 7.289 56.368 -7.022 144.824 56.301 + 0.840000 7.239 63.607 -6.714 151.846 63.431 + 0.820000 6.823 70.430 -6.539 158.561 70.200 + 0.800000 6.457 76.886 -6.290 165.100 76.698 + 0.780000 6.315 83.202 -6.100 171.390 83.001 + 0.760000 6.038 89.239 -5.675 177.491 89.069 + 0.740000 5.693 94.933 -5.213 183.166 94.754 + 0.720000 5.209 100.142 -4.841 188.379 99.965 + 0.700000 4.912 105.054 -4.520 193.220 104.841 + 0.680000 4.612 109.666 -4.190 197.739 109.407 + 0.660000 4.230 113.896 -3.823 201.930 113.617 + 0.640000 3.912 117.808 -3.213 205.753 117.485 + 0.620000 3.379 121.187 -2.710 208.966 120.781 + 0.600000 2.825 124.012 -2.218 211.677 123.549 + 0.580000 2.321 126.333 -1.679 213.895 125.818 + 0.560000 1.842 128.175 -1.111 215.574 127.579 + 0.540000 1.264 129.439 -0.741 216.685 128.766 + 0.520000 0.566 130.005 -0.125 217.426 129.420 + 0.500000 0.116 130.121 0.481 217.552 129.541 + 0.480000 -0.494 129.627 1.307 217.071 129.053 + 0.460000 -1.348 128.279 2.090 215.764 127.726 + 0.440000 -2.154 126.125 2.848 213.673 125.603 + 0.420000 -2.788 123.337 3.735 210.826 122.786 + 0.400000 -3.709 119.628 4.333 207.091 119.064 + 0.380000 -4.177 115.450 5.509 202.758 114.809 + 0.360000 -5.601 109.849 6.304 197.249 109.254 + 0.340000 -5.925 103.924 7.060 190.945 103.139 + 0.320000 -6.788 97.136 7.648 183.885 96.215 + 0.300000 -7.554 89.582 8.114 176.237 88.614 + 0.280000 -8.049 81.533 8.789 168.123 80.533 + 0.260000 -8.954 72.579 9.428 159.334 71.661 + 0.240000 -9.780 62.800 10.058 149.906 62.057 + 0.220000 -10.021 52.778 10.221 139.849 52.018 + 0.200000 -10.689 42.089 10.578 129.628 41.563 + 0.180000 -10.985 31.104 11.152 119.049 30.781 + 0.160000 -11.573 19.532 11.711 107.897 19.419 + 0.140000 -12.013 7.519 12.324 96.187 7.557 + 0.120000 -12.412 -4.893 12.845 83.863 -4.811 + 0.100000 -12.925 -17.818 13.321 71.018 -17.696 + 0.080000 -13.256 -31.074 13.766 57.697 -30.984 + 0.060000 -13.799 -44.873 14.071 43.930 -44.767 + 0.040000 -14.414 -59.287 14.731 29.860 -59.009 + 0.020000 -14.676 -73.963 15.129 15.129 -73.713 + 0.000000 -15.145 -89.108 0.000 0.000 -88.850 + +# Min energy-gap is: -485.51 +# Max energy-gap is: 829.83 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -472.61 0.00 461.48 -84.71 20 0.868 0.132 + 1.000000 2 -446.82 0.00 436.08 -87.97 37 0.860 0.140 + 1.000000 3 -421.03 0.00 410.72 -91.79 27 0.850 0.150 + 0.980000 1 -472.61 -0.64 462.02 -85.23 10 0.868 0.132 + 0.980000 2 -446.82 -0.15 435.97 -88.26 31 0.858 0.142 + 0.980000 3 -421.03 0.31 410.47 -91.45 38 0.849 0.151 + 0.980000 4 -395.24 0.78 391.18 -94.44 10 0.839 0.161 + 0.960000 2 -446.82 -0.37 435.88 -88.74 25 0.857 0.143 + 0.960000 3 -421.03 0.33 411.81 -91.10 47 0.849 0.151 + 0.960000 4 -395.24 1.28 391.01 -93.71 16 0.839 0.161 + 0.940000 3 -421.03 0.24 411.46 -91.21 41 0.848 0.152 + 0.940000 4 -395.24 1.67 387.09 -93.62 39 0.838 0.162 + 0.920000 3 -421.03 0.19 410.56 -91.74 22 0.846 0.154 + 0.920000 4 -395.24 1.76 388.69 -93.46 41 0.837 0.163 + 0.920000 5 -369.45 3.41 374.56 -95.00 24 0.828 0.172 + 0.900000 4 -395.24 1.63 387.36 -93.61 51 0.836 0.164 + 0.900000 5 -369.45 3.93 364.35 -95.20 29 0.826 0.174 + 0.880000 4 -395.24 1.81 386.88 -93.96 18 0.835 0.165 + 0.880000 5 -369.45 4.07 365.34 -95.06 53 0.825 0.175 + 0.880000 6 -343.66 7.05 343.26 -96.50 18 0.813 0.187 + 0.860000 4 -395.24 0.63 387.17 -94.30 20 0.836 0.164 + 0.860000 5 -369.45 3.91 364.88 -95.01 42 0.824 0.176 + 0.860000 6 -343.66 7.10 342.79 -95.89 25 0.814 0.186 + 0.840000 5 -369.45 4.02 364.72 -95.26 24 0.823 0.177 + 0.840000 6 -343.66 7.51 343.72 -95.77 42 0.812 0.188 + 0.840000 7 -317.87 11.31 324.25 -96.49 21 0.800 0.200 + 0.820000 6 -343.66 7.41 343.86 -95.86 41 0.811 0.189 + 0.820000 7 -317.87 11.82 322.62 -96.28 29 0.797 0.203 + 0.820000 8 -292.08 16.11 306.82 -96.92 13 0.783 0.217 + 0.800000 6 -343.66 7.80 343.36 -96.18 23 0.809 0.191 + 0.800000 7 -317.87 12.01 323.56 -96.13 48 0.796 0.204 + 0.800000 8 -292.08 16.56 303.02 -96.35 14 0.783 0.217 + 0.780000 6 -343.66 7.19 342.24 -96.67 10 0.808 0.192 + 0.780000 7 -317.87 12.04 322.55 -96.14 35 0.794 0.206 + 0.780000 8 -292.08 17.11 302.66 -95.97 39 0.781 0.219 + 0.760000 7 -317.87 11.36 322.40 -96.48 31 0.795 0.205 + 0.760000 8 -292.08 17.41 303.15 -95.74 29 0.779 0.221 + 0.760000 9 -266.28 23.66 283.68 -95.45 18 0.762 0.238 + 0.740000 7 -317.87 10.68 321.74 -97.08 12 0.794 0.206 + 0.740000 8 -292.08 16.79 303.44 -96.00 23 0.780 0.220 + 0.740000 9 -266.28 23.29 284.33 -95.16 28 0.763 0.237 + 0.740000 10 -240.49 30.17 265.08 -94.78 21 0.746 0.254 + 0.720000 9 -266.28 24.24 284.88 -95.17 36 0.761 0.239 + 0.720000 10 -240.49 30.57 265.66 -94.43 33 0.745 0.255 + 0.720000 11 -214.70 37.59 249.20 -94.03 11 0.724 0.276 + 0.700000 9 -266.28 23.41 283.31 -95.62 17 0.760 0.240 + 0.700000 10 -240.49 30.68 266.19 -94.32 44 0.742 0.258 + 0.700000 11 -214.70 37.80 248.97 -93.55 26 0.725 0.275 + 0.680000 10 -240.49 30.43 267.33 -94.59 29 0.742 0.258 + 0.680000 11 -214.70 38.14 248.56 -93.30 40 0.724 0.276 + 0.680000 12 -188.91 46.71 231.87 -92.37 15 0.700 0.300 + 0.660000 11 -214.70 38.00 249.05 -93.39 40 0.722 0.278 + 0.660000 12 -188.91 46.20 232.58 -92.06 31 0.701 0.299 + 0.640000 12 -188.91 46.65 231.56 -91.85 27 0.697 0.303 + 0.640000 13 -163.12 55.49 216.21 -90.76 37 0.680 0.320 + 0.620000 12 -188.91 46.66 231.67 -92.34 14 0.698 0.302 + 0.620000 13 -163.12 55.55 215.59 -90.71 26 0.677 0.323 + 0.620000 14 -137.33 65.16 201.27 -89.53 37 0.654 0.346 + 0.600000 13 -163.12 55.72 216.49 -91.09 14 0.675 0.325 + 0.600000 14 -137.33 65.42 200.20 -89.47 33 0.651 0.349 + 0.600000 15 -111.54 75.49 185.45 -88.45 26 0.626 0.374 + 0.600000 16 -85.75 85.47 172.96 -88.11 14 0.602 0.398 + 0.580000 14 -137.33 65.12 200.05 -89.83 16 0.648 0.352 + 0.580000 15 -111.54 75.43 185.38 -88.37 36 0.623 0.377 + 0.580000 16 -85.75 86.12 171.06 -87.60 24 0.599 0.401 + 0.580000 17 -59.96 97.29 156.90 -87.44 11 0.573 0.427 + 0.560000 15 -111.54 77.95 183.91 -88.65 11 0.620 0.380 + 0.560000 16 -85.75 85.97 170.70 -87.57 40 0.597 0.403 + 0.560000 17 -59.96 97.44 155.32 -86.91 24 0.565 0.435 + 0.540000 16 -85.75 90.12 169.36 -87.66 17 0.589 0.411 + 0.540000 17 -59.96 97.34 155.91 -86.96 26 0.568 0.432 + 0.540000 18 -34.17 108.61 142.52 -86.57 27 0.539 0.461 + 0.540000 19 -8.37 120.59 128.57 -86.91 11 0.513 0.487 + 0.520000 17 -59.96 97.69 155.91 -87.41 10 0.565 0.435 + 0.520000 18 -34.17 109.78 142.11 -86.59 21 0.538 0.462 + 0.520000 19 -8.37 121.09 129.08 -86.47 33 0.511 0.489 + 0.520000 20 17.42 133.81 116.78 -87.12 17 0.481 0.519 + 0.500000 18 -34.17 108.35 142.45 -87.19 12 0.538 0.462 + 0.500000 19 -8.37 122.75 129.22 -86.48 16 0.503 0.497 + 0.500000 20 17.42 133.29 116.55 -86.64 30 0.482 0.518 + 0.500000 21 43.21 146.33 103.41 -87.67 24 0.450 0.550 + 0.480000 20 17.42 133.05 115.96 -86.81 17 0.477 0.523 + 0.480000 21 43.21 146.60 103.84 -87.22 24 0.451 0.549 + 0.480000 22 69.00 159.75 91.91 -88.36 22 0.424 0.576 + 0.460000 21 43.21 147.10 104.30 -87.67 15 0.447 0.553 + 0.460000 22 69.00 160.58 92.02 -88.34 25 0.421 0.579 + 0.460000 23 94.79 173.51 81.33 -89.64 17 0.396 0.604 + 0.460000 24 120.58 189.16 68.16 -92.11 18 0.365 0.635 + 0.440000 23 94.79 173.92 80.91 -89.92 24 0.393 0.607 + 0.440000 24 120.58 188.11 68.53 -91.57 26 0.368 0.632 + 0.440000 25 146.37 202.98 57.10 -94.19 18 0.339 0.661 + 0.420000 24 120.58 187.18 68.63 -92.04 19 0.364 0.636 + 0.420000 25 146.37 202.80 57.84 -93.94 26 0.338 0.662 + 0.420000 26 172.16 216.99 46.47 -96.36 20 0.316 0.684 + 0.420000 27 197.95 231.53 35.72 -99.54 10 0.293 0.707 + 0.400000 26 172.16 217.60 46.93 -96.61 27 0.314 0.686 + 0.400000 27 197.95 231.99 36.49 -99.21 31 0.292 0.708 + 0.400000 28 223.74 247.88 26.20 -102.29 20 0.272 0.728 + 0.380000 28 223.74 248.72 25.93 -102.56 13 0.265 0.735 + 0.380000 29 249.53 263.47 17.19 -105.13 18 0.252 0.748 + 0.380000 30 275.33 279.26 6.78 -109.19 19 0.231 0.769 + 0.380000 31 301.12 295.04 -2.31 -113.08 13 0.215 0.785 + 0.360000 29 249.53 263.80 16.13 -105.96 13 0.248 0.752 + 0.360000 30 275.33 279.64 6.83 -109.26 32 0.229 0.771 + 0.360000 31 301.12 295.49 -0.62 -112.11 29 0.216 0.784 + 0.360000 32 326.91 311.62 -9.79 -116.04 10 0.200 0.800 + 0.340000 31 301.12 296.11 -2.38 -112.81 16 0.213 0.787 + 0.340000 32 326.91 312.44 -10.41 -115.99 33 0.199 0.801 + 0.340000 33 352.70 329.04 -19.14 -120.00 25 0.184 0.816 + 0.320000 32 326.91 314.11 -11.06 -116.54 17 0.198 0.802 + 0.320000 33 352.70 329.56 -18.02 -119.43 24 0.184 0.816 + 0.320000 34 378.49 346.84 -27.36 -123.59 31 0.171 0.829 + 0.320000 35 404.28 363.94 -34.66 -127.19 13 0.160 0.840 + 0.300000 33 352.70 330.09 -19.64 -120.38 12 0.183 0.817 + 0.300000 34 378.49 348.28 -27.07 -123.50 31 0.170 0.830 + 0.300000 35 404.28 365.72 -34.68 -127.02 29 0.158 0.842 + 0.300000 36 430.07 382.17 -42.12 -130.60 14 0.149 0.851 + 0.280000 35 404.28 364.63 -33.97 -126.69 25 0.158 0.842 + 0.280000 36 430.07 384.00 -41.87 -130.36 24 0.147 0.853 + 0.280000 37 455.86 406.84 -48.92 -133.93 11 0.136 0.864 + 0.280000 38 481.65 420.45 -54.53 -136.84 14 0.129 0.871 + 0.260000 36 430.07 383.56 -42.24 -130.55 11 0.147 0.853 + 0.260000 37 455.86 402.30 -48.64 -133.37 28 0.138 0.862 + 0.260000 38 481.65 419.82 -55.56 -137.01 20 0.128 0.872 + 0.260000 39 507.44 439.33 -61.81 -140.33 15 0.120 0.880 + 0.240000 37 455.86 401.13 -49.09 -133.82 14 0.137 0.863 + 0.240000 38 481.65 420.51 -54.74 -136.62 29 0.127 0.873 + 0.240000 39 507.44 439.45 -61.19 -139.56 24 0.120 0.880 + 0.240000 40 533.24 458.97 -66.57 -142.43 14 0.113 0.887 + 0.220000 38 481.65 419.86 -55.37 -136.98 17 0.128 0.872 + 0.220000 39 507.44 440.70 -60.51 -139.25 18 0.120 0.880 + 0.220000 40 533.24 460.11 -66.92 -142.37 29 0.111 0.889 + 0.220000 41 559.03 479.89 -72.29 -145.12 16 0.105 0.895 + 0.200000 39 507.44 440.26 -61.04 -139.62 21 0.119 0.881 + 0.200000 40 533.24 460.55 -66.42 -141.98 25 0.111 0.889 + 0.200000 41 559.03 481.16 -71.66 -144.39 22 0.105 0.895 + 0.200000 42 584.82 501.31 -75.80 -146.42 11 0.099 0.901 + 0.180000 39 507.44 439.02 -61.95 -140.33 19 0.119 0.881 + 0.180000 40 533.24 460.65 -66.54 -142.02 15 0.111 0.889 + 0.180000 41 559.03 481.06 -71.12 -143.89 20 0.104 0.896 + 0.180000 42 584.82 501.89 -75.43 -145.83 15 0.098 0.902 + 0.180000 43 610.61 523.26 -79.95 -147.93 13 0.092 0.908 + 0.160000 40 533.24 460.39 -66.82 -142.59 15 0.111 0.889 + 0.160000 41 559.03 483.19 -70.68 -143.91 13 0.104 0.896 + 0.160000 42 584.82 501.80 -75.25 -145.57 27 0.097 0.903 + 0.160000 43 610.61 523.24 -78.88 -147.03 17 0.092 0.908 + 0.140000 42 584.82 502.86 -74.60 -145.46 25 0.098 0.902 + 0.140000 43 610.61 524.25 -78.41 -146.65 25 0.092 0.908 + 0.140000 44 636.40 546.73 -82.19 -148.04 20 0.086 0.914 + 0.120000 42 584.82 500.44 -75.83 -146.18 10 0.098 0.902 + 0.120000 43 610.61 523.92 -78.62 -146.81 29 0.092 0.908 + 0.120000 44 636.40 545.51 -81.25 -147.51 23 0.087 0.913 + 0.120000 45 662.19 568.25 -84.81 -148.55 19 0.081 0.919 + 0.100000 43 610.61 521.75 -79.23 -147.45 10 0.092 0.908 + 0.100000 44 636.40 545.49 -81.62 -147.73 31 0.086 0.914 + 0.100000 45 662.19 569.55 -84.19 -148.15 24 0.081 0.919 + 0.100000 46 687.98 591.59 -86.11 -148.55 23 0.078 0.922 + 0.080000 45 662.19 568.42 -84.32 -148.19 24 0.081 0.919 + 0.080000 46 687.98 591.77 -86.17 -148.22 33 0.077 0.923 + 0.080000 47 713.77 615.84 -88.16 -148.35 17 0.073 0.927 + 0.060000 45 662.19 568.34 -84.83 -148.68 13 0.081 0.919 + 0.060000 46 687.98 591.56 -86.22 -148.26 28 0.077 0.923 + 0.060000 47 713.77 616.48 -87.67 -147.88 22 0.072 0.928 + 0.060000 48 739.56 639.72 -89.14 -147.63 18 0.069 0.931 + 0.040000 46 687.98 591.96 -86.62 -148.76 21 0.076 0.924 + 0.040000 47 713.77 615.39 -87.56 -147.95 32 0.073 0.927 + 0.040000 48 739.56 641.47 -88.65 -147.11 16 0.068 0.932 + 0.040000 49 765.35 665.19 -89.67 -146.41 13 0.065 0.935 + 0.020000 47 713.77 627.23 -88.13 -147.96 13 0.071 0.929 + 0.020000 48 739.56 640.57 -88.48 -147.14 36 0.069 0.931 + 0.020000 49 765.35 665.84 -88.94 -146.02 30 0.065 0.935 + 0.000000 48 739.56 640.25 -88.85 -147.39 23 0.068 0.932 + 0.000000 49 765.35 666.97 -88.85 -145.74 33 0.065 0.935 + 0.000000 50 791.15 692.58 -88.85 -144.16 24 0.061 0.939 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -472.61 -84.88 63.53 30 0.868 0.132 2.226 + 2 -446.82 -88.28 60.13 93 0.859 0.141 2.141 + 3 -421.03 -91.39 57.02 175 0.849 0.151 2.021 + 4 -395.24 -93.73 54.67 195 0.837 0.163 1.875 + 5 -369.45 -95.09 53.31 172 0.825 0.175 1.772 + 6 -343.66 -96.01 52.40 159 0.811 0.189 1.691 + 7 -317.87 -96.33 52.08 176 0.796 0.204 1.594 + 8 -292.08 -96.07 52.34 118 0.781 0.219 1.537 + 9 -266.28 -95.29 53.11 99 0.762 0.238 1.474 + 10 -240.49 -94.48 53.92 127 0.743 0.257 1.425 + 11 -214.70 -93.45 54.96 117 0.723 0.277 1.364 + 12 -188.91 -92.09 56.31 87 0.699 0.301 1.319 + 13 -163.12 -90.81 57.60 77 0.678 0.322 1.297 + 14 -137.33 -89.57 58.84 86 0.651 0.349 1.244 + 15 -111.54 -88.44 59.97 73 0.624 0.376 1.195 + 16 -85.75 -87.67 60.74 95 0.597 0.403 1.171 + 17 -59.96 -87.08 61.33 71 0.568 0.432 1.149 + 18 -34.17 -86.70 61.71 60 0.538 0.462 1.157 + 19 -8.37 -86.56 61.85 60 0.509 0.491 1.121 + 20 17.42 -86.81 61.60 64 0.481 0.519 1.116 + 21 43.21 -87.50 60.91 63 0.450 0.550 1.094 + 22 69.00 -88.35 60.06 47 0.422 0.578 1.074 + 23 94.79 -89.80 58.61 41 0.394 0.606 1.064 + 24 120.58 -91.87 56.54 63 0.366 0.634 1.059 + 25 146.37 -94.04 54.37 44 0.338 0.662 1.042 + 26 172.16 -96.50 51.90 47 0.315 0.685 1.041 + 27 197.95 -99.29 49.12 41 0.292 0.708 1.035 + 28 223.74 -102.40 46.01 33 0.269 0.731 1.024 + 29 249.53 -105.48 42.93 31 0.250 0.750 1.026 + 30 275.33 -109.23 39.17 51 0.230 0.770 1.020 + 31 301.12 -112.52 35.89 58 0.215 0.785 1.014 + 32 326.91 -116.15 32.26 60 0.199 0.801 1.007 + 33 352.70 -119.85 28.55 61 0.184 0.816 1.000 + 34 378.49 -123.54 24.86 62 0.171 0.829 1.004 + 35 404.28 -126.93 21.48 67 0.159 0.841 0.997 + 36 430.07 -130.47 17.94 49 0.147 0.853 0.995 + 37 455.86 -133.60 14.80 53 0.137 0.863 0.991 + 38 481.65 -136.84 11.57 80 0.128 0.872 0.986 + 39 507.44 -139.78 8.62 97 0.120 0.880 0.981 + 40 533.24 -142.26 6.15 98 0.112 0.888 0.984 + 41 559.03 -144.32 4.08 71 0.104 0.896 0.980 + 42 584.82 -145.76 2.65 88 0.098 0.902 0.971 + 43 610.61 -147.03 1.38 94 0.092 0.908 0.970 + 44 636.40 -147.74 0.67 74 0.087 0.913 0.963 + 45 662.19 -148.34 0.07 80 0.081 0.919 0.976 + 46 687.98 -148.41 0.00 105 0.077 0.923 0.962 + 47 713.77 -148.01 0.39 84 0.072 0.928 0.968 + 48 739.56 -147.29 1.11 93 0.068 0.932 0.962 + 49 765.35 -145.97 2.44 76 0.065 0.935 0.961 + 50 791.15 -144.16 4.24 24 0.061 0.939 0.961 +# Part 1: Free energy perturbation summary: + +# Calculation for system with full exclusion, residues 49 200 221 +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -8.882 82.873 0.000 + 0.980000 8.806 8.806 -8.616 91.756 8.844 + 0.960000 8.585 17.391 -8.277 100.372 17.445 + 0.940000 8.451 25.842 -8.037 108.649 25.809 + 0.920000 8.107 33.949 -7.863 116.687 33.881 + 0.900000 7.852 41.801 -7.493 124.549 41.739 + 0.880000 7.689 49.490 -7.493 132.042 49.330 + 0.860000 7.344 56.834 -7.072 139.536 56.748 + 0.840000 7.289 64.123 -6.767 146.608 63.929 + 0.820000 6.867 70.990 -6.589 153.375 70.746 + 0.800000 6.508 77.498 -6.356 159.964 77.295 + 0.780000 6.373 83.871 -6.155 166.321 83.659 + 0.760000 6.101 89.972 -5.731 172.476 89.787 + 0.740000 5.747 95.719 -5.275 178.207 95.527 + 0.720000 5.270 100.989 -4.976 183.482 100.799 + 0.700000 4.974 105.964 -4.589 188.458 105.774 + 0.680000 4.747 110.711 -4.280 193.046 110.442 + 0.660000 4.302 115.012 -3.900 197.327 114.733 + 0.640000 4.000 119.012 -3.269 201.227 118.683 + 0.620000 3.458 122.470 -2.763 204.496 122.046 + 0.600000 2.883 125.353 -2.280 207.259 124.869 + 0.580000 2.371 127.724 -1.748 209.539 127.195 + 0.560000 1.904 129.628 -1.172 211.286 129.021 + 0.540000 1.330 130.959 -0.814 212.459 130.272 + 0.520000 0.629 131.587 -0.198 213.272 130.993 + 0.500000 0.187 131.774 0.418 213.471 131.186 + 0.480000 -0.420 131.354 1.249 213.052 130.766 + 0.460000 -1.275 130.079 1.935 211.804 129.505 + 0.440000 -2.091 127.989 2.685 209.869 127.492 + 0.420000 -2.648 125.340 3.547 207.184 124.825 + 0.400000 -3.556 121.785 4.150 203.636 121.274 + 0.380000 -3.996 117.788 5.330 199.487 117.201 + 0.360000 -5.431 112.357 6.113 194.156 111.820 + 0.340000 -5.745 106.611 6.892 188.043 105.891 + 0.320000 -6.600 100.011 7.435 181.151 99.145 + 0.300000 -7.383 92.629 7.926 173.716 91.736 + 0.280000 -7.847 84.782 8.567 165.789 83.849 + 0.260000 -8.765 76.016 9.219 157.223 75.183 + 0.240000 -9.564 66.453 9.870 148.004 65.792 + 0.220000 -9.820 56.632 10.059 138.134 55.947 + 0.200000 -10.492 46.140 10.417 128.075 45.671 + 0.180000 -10.793 35.347 10.951 117.658 35.066 + 0.160000 -11.407 23.939 11.496 106.707 23.886 + 0.140000 -11.820 12.119 12.171 95.211 12.229 + 0.120000 -12.203 -0.084 12.742 83.040 0.041 + 0.100000 -12.794 -12.878 13.188 70.298 -12.727 + 0.080000 -13.163 -26.041 13.661 57.110 -25.902 + 0.060000 -13.640 -39.681 13.896 43.449 -39.552 + 0.040000 -14.285 -53.966 14.612 29.553 -53.643 + 0.020000 -14.496 -68.462 14.941 14.941 -68.197 + 0.000000 -14.984 -83.446 0.000 0.000 -83.160 + +# Min energy-gap is: -492.15 +# Max energy-gap is: 818.60 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -479.30 0.00 468.33 -83.92 19 0.870 0.130 + 1.000000 2 -453.60 0.00 444.04 -86.97 36 0.862 0.138 + 1.000000 3 -427.90 0.00 417.00 -90.75 27 0.852 0.148 + 0.980000 2 -453.60 -0.17 442.82 -87.44 30 0.861 0.139 + 0.980000 3 -427.90 0.29 417.23 -90.55 37 0.851 0.149 + 0.980000 4 -402.20 0.74 394.83 -93.65 13 0.842 0.158 + 0.960000 2 -453.60 -0.50 442.11 -87.95 18 0.860 0.140 + 0.960000 3 -427.90 0.22 418.14 -90.16 50 0.852 0.148 + 0.960000 4 -402.20 1.19 395.19 -92.91 21 0.842 0.158 + 0.940000 3 -427.90 0.17 417.86 -90.44 36 0.851 0.149 + 0.940000 4 -402.20 1.53 394.13 -92.75 42 0.841 0.159 + 0.940000 5 -376.50 2.74 374.21 -94.80 10 0.832 0.168 + 0.920000 3 -427.90 -0.20 417.23 -90.87 14 0.850 0.150 + 0.920000 4 -402.20 1.45 394.76 -92.64 43 0.840 0.160 + 0.920000 5 -376.50 3.30 377.42 -94.36 31 0.830 0.170 + 0.900000 4 -402.20 1.26 394.07 -92.75 37 0.840 0.160 + 0.900000 5 -376.50 3.34 372.04 -94.10 41 0.831 0.169 + 0.880000 5 -376.50 3.52 372.35 -94.22 52 0.829 0.171 + 0.880000 6 -350.80 6.34 349.04 -95.55 29 0.817 0.183 + 0.860000 4 -402.20 0.53 393.12 -93.72 14 0.838 0.162 + 0.860000 5 -376.50 3.38 371.39 -94.33 39 0.828 0.172 + 0.860000 6 -350.80 6.59 350.09 -95.16 33 0.817 0.183 + 0.840000 5 -376.50 3.72 370.84 -94.66 15 0.826 0.174 + 0.840000 6 -350.80 6.82 350.18 -95.06 43 0.816 0.184 + 0.840000 7 -325.10 10.76 334.31 -95.76 28 0.803 0.197 + 0.820000 6 -350.80 7.06 349.81 -95.27 38 0.814 0.186 + 0.820000 7 -325.10 11.03 329.22 -95.58 31 0.801 0.199 + 0.820000 8 -299.40 15.57 307.93 -96.24 17 0.786 0.214 + 0.800000 6 -350.80 6.91 350.01 -95.65 17 0.812 0.188 + 0.800000 7 -325.10 11.34 328.68 -95.52 51 0.800 0.200 + 0.800000 8 -299.40 16.12 313.03 -95.65 17 0.787 0.213 + 0.780000 7 -325.10 10.76 329.42 -95.64 29 0.799 0.201 + 0.780000 8 -299.40 16.11 309.42 -95.34 44 0.786 0.214 + 0.760000 7 -325.10 10.79 328.59 -96.01 23 0.799 0.201 + 0.760000 8 -299.40 16.15 309.38 -95.25 31 0.785 0.215 + 0.760000 9 -273.69 22.28 291.43 -94.79 22 0.768 0.232 + 0.740000 8 -299.40 15.61 309.77 -95.59 25 0.786 0.214 + 0.740000 9 -273.69 22.51 291.03 -94.56 28 0.768 0.232 + 0.740000 10 -247.99 29.18 272.01 -94.05 24 0.750 0.250 + 0.720000 9 -273.69 22.14 290.23 -94.68 35 0.765 0.235 + 0.720000 10 -247.99 29.30 274.47 -93.79 32 0.750 0.250 + 0.720000 11 -222.29 35.90 254.80 -93.28 16 0.732 0.268 + 0.700000 9 -273.69 22.73 289.71 -95.22 14 0.766 0.234 + 0.700000 10 -247.99 29.10 272.61 -93.79 45 0.749 0.251 + 0.700000 11 -222.29 36.61 254.34 -92.83 28 0.731 0.269 + 0.680000 10 -247.99 29.41 271.75 -93.89 27 0.746 0.254 + 0.680000 11 -222.29 37.05 255.47 -92.53 40 0.728 0.272 + 0.680000 12 -196.59 45.28 238.19 -91.52 17 0.706 0.294 + 0.660000 11 -222.29 36.54 255.29 -92.80 37 0.728 0.272 + 0.660000 12 -196.59 44.87 238.95 -91.31 36 0.708 0.292 + 0.640000 12 -196.59 44.98 239.15 -91.28 18 0.707 0.293 + 0.640000 13 -170.89 54.07 223.64 -89.91 44 0.687 0.313 + 0.640000 14 -145.19 62.95 206.90 -88.99 13 0.663 0.337 + 0.620000 12 -196.59 44.63 238.22 -91.78 11 0.705 0.295 + 0.620000 13 -170.89 54.37 222.65 -89.89 25 0.684 0.316 + 0.620000 14 -145.19 64.20 207.06 -88.50 36 0.660 0.340 + 0.620000 15 -119.49 72.83 190.44 -87.83 14 0.638 0.362 + 0.600000 13 -170.89 52.98 221.72 -90.41 12 0.680 0.320 + 0.600000 14 -145.19 63.27 205.81 -88.56 29 0.657 0.343 + 0.600000 15 -119.49 73.62 193.17 -87.43 26 0.635 0.365 + 0.600000 16 -93.79 83.54 176.43 -86.84 21 0.609 0.391 + 0.580000 14 -145.19 64.62 205.44 -88.88 10 0.654 0.346 + 0.580000 15 -119.49 73.20 190.72 -87.47 34 0.632 0.368 + 0.580000 16 -93.79 83.59 175.89 -86.45 29 0.608 0.392 + 0.580000 17 -68.09 94.68 162.45 -86.05 13 0.581 0.419 + 0.560000 16 -93.79 84.89 176.69 -86.41 38 0.604 0.396 + 0.560000 17 -68.09 94.97 161.76 -85.62 22 0.578 0.422 + 0.560000 18 -42.39 106.47 147.99 -85.47 17 0.554 0.446 + 0.540000 17 -68.09 94.55 161.70 -85.82 32 0.579 0.421 + 0.540000 18 -42.39 106.75 147.81 -85.10 26 0.548 0.452 + 0.540000 19 -16.68 118.39 136.59 -85.21 15 0.522 0.478 + 0.520000 18 -42.39 105.90 147.83 -85.27 22 0.548 0.452 + 0.520000 19 -16.68 119.00 135.24 -84.86 33 0.519 0.481 + 0.520000 20 9.02 131.05 121.38 -85.32 20 0.489 0.511 + 0.500000 18 -42.39 105.37 147.95 -85.99 11 0.548 0.452 + 0.500000 19 -16.68 118.22 134.79 -84.99 13 0.516 0.484 + 0.500000 20 9.02 130.84 122.28 -84.88 33 0.491 0.509 + 0.500000 21 34.72 144.29 109.72 -85.60 21 0.460 0.540 + 0.480000 20 9.02 130.66 121.98 -85.15 15 0.490 0.510 + 0.480000 21 34.72 144.04 110.55 -85.25 25 0.462 0.538 + 0.480000 22 60.42 157.93 98.00 -86.20 24 0.432 0.568 + 0.480000 23 86.12 171.03 85.34 -87.90 12 0.404 0.596 + 0.460000 21 34.72 142.81 109.56 -85.84 12 0.457 0.543 + 0.460000 22 60.42 156.77 97.91 -86.22 24 0.432 0.568 + 0.460000 23 86.12 170.67 85.36 -87.48 23 0.403 0.597 + 0.460000 24 111.82 188.72 75.57 -89.51 13 0.371 0.629 + 0.440000 23 86.12 171.05 85.80 -87.69 25 0.402 0.598 + 0.440000 24 111.82 185.18 76.42 -88.78 22 0.379 0.621 + 0.440000 25 137.52 198.98 63.18 -91.27 19 0.349 0.651 + 0.420000 24 111.82 186.19 75.26 -89.48 17 0.373 0.627 + 0.420000 25 137.52 199.05 63.39 -91.19 28 0.347 0.653 + 0.420000 26 163.22 213.86 53.17 -93.21 19 0.325 0.675 + 0.420000 27 188.92 228.61 44.67 -95.73 10 0.303 0.697 + 0.400000 26 163.22 215.99 52.19 -93.71 27 0.321 0.679 + 0.400000 27 188.92 228.94 42.56 -95.95 29 0.300 0.700 + 0.400000 28 214.62 244.29 32.77 -98.75 21 0.280 0.720 + 0.380000 28 214.62 245.36 31.66 -99.17 13 0.273 0.727 + 0.380000 29 240.33 260.02 23.07 -101.54 18 0.259 0.741 + 0.380000 30 266.03 275.72 13.10 -105.22 18 0.239 0.761 + 0.380000 31 291.73 291.57 3.85 -109.02 14 0.222 0.778 + 0.360000 29 240.33 259.48 21.82 -102.43 13 0.255 0.745 + 0.360000 30 266.03 276.44 12.58 -105.51 32 0.236 0.764 + 0.360000 31 291.73 291.94 3.99 -108.55 30 0.221 0.779 + 0.340000 31 291.73 294.24 4.12 -108.72 13 0.219 0.781 + 0.340000 32 317.43 308.81 -4.39 -111.90 36 0.204 0.796 + 0.340000 33 343.13 325.75 -13.29 -115.78 24 0.189 0.811 + 0.320000 32 317.43 311.93 -5.46 -112.52 17 0.202 0.798 + 0.320000 33 343.13 325.58 -12.34 -115.36 24 0.189 0.811 + 0.320000 34 368.83 343.24 -21.85 -119.46 32 0.175 0.825 + 0.320000 35 394.53 361.58 -28.48 -122.57 11 0.164 0.836 + 0.300000 33 343.13 325.93 -13.91 -116.19 13 0.188 0.812 + 0.300000 34 368.83 343.61 -20.92 -119.05 30 0.175 0.825 + 0.300000 35 394.53 361.15 -28.76 -122.51 30 0.163 0.837 + 0.300000 36 420.23 378.83 -36.59 -126.22 13 0.153 0.847 + 0.280000 35 394.53 361.21 -27.99 -122.23 26 0.163 0.837 + 0.280000 36 420.23 380.19 -35.90 -125.75 22 0.151 0.849 + 0.280000 37 445.93 397.33 -43.42 -129.46 15 0.140 0.860 + 0.280000 38 471.64 417.54 -49.04 -132.34 12 0.132 0.868 + 0.260000 36 420.23 378.83 -35.88 -125.80 12 0.151 0.849 + 0.260000 37 445.93 397.27 -42.28 -128.43 27 0.142 0.858 + 0.260000 38 471.64 415.87 -49.36 -132.11 20 0.132 0.868 + 0.260000 39 497.34 435.24 -55.66 -135.37 15 0.123 0.877 + 0.240000 37 445.93 396.65 -42.98 -129.10 14 0.141 0.859 + 0.240000 38 471.64 418.06 -49.17 -131.97 31 0.130 0.870 + 0.240000 39 497.34 435.59 -54.81 -134.57 22 0.123 0.877 + 0.240000 40 523.04 455.59 -60.77 -137.61 13 0.115 0.885 + 0.220000 38 471.64 416.06 -49.29 -132.16 17 0.131 0.869 + 0.220000 39 497.34 436.98 -54.99 -134.55 19 0.123 0.877 + 0.220000 40 523.04 456.05 -60.86 -137.40 28 0.114 0.886 + 0.220000 41 548.74 476.48 -65.76 -139.84 15 0.108 0.892 + 0.200000 39 497.34 436.44 -54.76 -134.69 20 0.122 0.878 + 0.200000 40 523.04 456.25 -60.19 -136.94 25 0.114 0.886 + 0.200000 41 548.74 476.22 -65.40 -139.25 23 0.107 0.893 + 0.200000 42 574.44 497.12 -69.56 -141.23 11 0.102 0.898 + 0.180000 39 497.34 436.12 -55.59 -135.39 17 0.122 0.878 + 0.180000 40 523.04 456.52 -59.76 -136.83 14 0.115 0.885 + 0.180000 41 548.74 475.99 -64.45 -138.63 20 0.108 0.892 + 0.180000 42 574.44 497.31 -69.30 -140.67 17 0.101 0.899 + 0.180000 43 600.14 519.41 -73.34 -142.64 13 0.095 0.905 + 0.160000 40 523.04 456.67 -60.84 -137.66 15 0.114 0.886 + 0.160000 41 548.74 478.29 -64.74 -138.91 13 0.107 0.893 + 0.160000 42 574.44 498.80 -69.21 -140.46 25 0.100 0.900 + 0.160000 43 600.14 519.05 -72.61 -141.80 19 0.095 0.905 + 0.140000 42 574.44 498.06 -68.41 -140.34 25 0.101 0.899 + 0.140000 43 600.14 519.78 -72.28 -141.49 25 0.094 0.906 + 0.140000 44 625.84 541.53 -76.05 -142.80 20 0.089 0.911 + 0.120000 43 600.14 519.08 -72.73 -141.72 29 0.094 0.906 + 0.120000 44 625.84 541.70 -75.24 -142.33 24 0.089 0.911 + 0.120000 45 651.54 564.18 -78.65 -143.30 18 0.083 0.917 + 0.100000 44 625.84 541.23 -75.61 -142.64 26 0.088 0.912 + 0.100000 45 651.54 563.94 -78.16 -142.99 27 0.083 0.917 + 0.100000 46 677.24 587.24 -80.65 -143.46 27 0.079 0.921 + 0.080000 45 651.54 564.07 -78.40 -143.13 23 0.083 0.917 + 0.080000 46 677.24 586.85 -80.36 -143.11 36 0.079 0.921 + 0.080000 47 702.94 612.44 -82.33 -143.21 18 0.074 0.926 + 0.060000 46 677.24 587.14 -80.36 -143.23 27 0.078 0.922 + 0.060000 47 702.94 610.85 -81.91 -142.81 27 0.074 0.926 + 0.060000 48 728.65 635.04 -83.50 -142.48 18 0.070 0.930 + 0.040000 46 677.24 589.71 -80.83 -143.75 18 0.078 0.922 + 0.040000 47 702.94 612.00 -81.74 -142.94 32 0.074 0.926 + 0.040000 48 728.65 635.80 -82.79 -142.11 18 0.070 0.930 + 0.040000 49 754.35 662.34 -83.91 -141.30 14 0.066 0.934 + 0.020000 48 728.65 635.69 -82.79 -142.09 41 0.070 0.930 + 0.020000 49 754.35 662.90 -83.27 -140.86 32 0.066 0.934 + 0.000000 48 728.65 634.54 -83.16 -142.43 20 0.070 0.930 + 0.000000 49 754.35 660.21 -83.16 -140.84 34 0.066 0.934 + 0.000000 50 780.05 685.92 -83.16 -139.15 26 0.063 0.937 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -479.30 -83.92 59.41 19 0.870 0.130 2.168 + 2 -453.60 -87.35 55.99 84 0.861 0.139 2.151 + 3 -427.90 -90.47 52.87 164 0.852 0.148 2.031 + 4 -402.20 -92.89 50.44 170 0.840 0.160 1.913 + 5 -376.50 -94.31 49.03 188 0.829 0.171 1.777 + 6 -350.80 -95.28 48.05 160 0.815 0.185 1.714 + 7 -325.10 -95.66 47.67 162 0.800 0.200 1.609 + 8 -299.40 -95.52 47.82 134 0.786 0.214 1.544 + 9 -273.69 -94.75 48.59 99 0.767 0.233 1.487 + 10 -247.99 -93.86 49.47 128 0.749 0.251 1.428 + 11 -222.29 -92.78 50.55 121 0.729 0.271 1.371 + 12 -196.59 -91.41 51.93 82 0.707 0.293 1.324 + 13 -170.89 -89.97 53.36 81 0.685 0.315 1.302 + 14 -145.19 -88.64 54.70 88 0.659 0.341 1.247 + 15 -119.49 -87.52 55.81 74 0.634 0.366 1.209 + 16 -93.79 -86.52 56.81 88 0.607 0.393 1.182 + 17 -68.09 -85.80 57.53 67 0.579 0.421 1.147 + 18 -42.39 -85.36 57.97 76 0.549 0.451 1.162 + 19 -16.68 -84.97 58.36 61 0.519 0.481 1.120 + 20 9.02 -85.07 58.26 68 0.490 0.510 1.123 + 21 34.72 -85.50 57.83 58 0.460 0.540 1.102 + 22 60.42 -86.21 57.12 48 0.432 0.568 1.088 + 23 86.12 -87.65 55.68 60 0.403 0.597 1.055 + 24 111.82 -89.19 54.14 52 0.375 0.625 1.062 + 25 137.52 -91.23 52.11 47 0.348 0.652 1.043 + 26 163.22 -93.51 49.83 46 0.323 0.677 1.038 + 27 188.92 -95.90 47.44 39 0.301 0.699 1.035 + 28 214.62 -98.91 44.43 34 0.277 0.723 1.027 + 29 240.33 -101.92 41.42 31 0.257 0.743 1.024 + 30 266.03 -105.40 37.93 50 0.237 0.763 1.020 + 31 291.73 -108.70 34.63 57 0.221 0.779 1.017 + 32 317.43 -112.10 31.23 53 0.204 0.796 1.007 + 33 343.13 -115.70 27.63 61 0.189 0.811 0.998 + 34 368.83 -119.26 24.07 62 0.175 0.825 1.004 + 35 394.53 -122.41 20.92 67 0.163 0.837 0.996 + 36 420.23 -125.89 17.44 47 0.151 0.849 0.996 + 37 445.93 -128.88 14.46 56 0.141 0.859 0.991 + 38 471.64 -132.10 11.23 80 0.131 0.869 0.985 + 39 497.34 -134.87 8.46 93 0.123 0.877 0.981 + 40 523.04 -137.26 6.07 95 0.114 0.886 0.985 + 41 548.74 -139.14 4.20 71 0.107 0.893 0.980 + 42 574.44 -140.58 2.76 78 0.101 0.899 0.970 + 43 600.14 -141.81 1.52 86 0.094 0.906 0.971 + 44 625.84 -142.58 0.76 70 0.089 0.911 0.962 + 45 651.54 -143.12 0.21 68 0.083 0.917 0.974 + 46 677.24 -143.33 0.00 108 0.079 0.921 0.963 + 47 702.94 -142.95 0.38 77 0.074 0.926 0.969 + 48 728.65 -142.23 1.10 97 0.070 0.930 0.961 + 49 754.35 -140.93 2.41 80 0.066 0.934 0.963 + 50 780.05 -139.15 4.18 26 0.063 0.937 0.960 +# Part 1: Free energy perturbation summary: + +# Calculation for system with electrostatic exclusion, residues 49 200 221 +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -8.877 82.951 0.000 + 0.980000 8.801 8.801 -8.612 91.828 8.839 + 0.960000 8.580 17.382 -8.274 100.440 17.435 + 0.940000 8.447 25.828 -8.034 108.714 25.795 + 0.920000 8.104 33.932 -7.858 116.748 33.864 + 0.900000 7.850 41.782 -7.491 124.606 41.718 + 0.880000 7.684 49.466 -7.489 132.097 49.306 + 0.860000 7.341 56.807 -7.069 139.586 56.721 + 0.840000 7.284 64.092 -6.761 146.655 63.898 + 0.820000 6.864 70.956 -6.585 153.416 70.710 + 0.800000 6.503 77.459 -6.352 160.001 77.254 + 0.780000 6.369 83.827 -6.150 166.354 83.615 + 0.760000 6.096 89.924 -5.727 172.504 89.738 + 0.740000 5.743 95.667 -5.271 178.231 95.473 + 0.720000 5.266 100.933 -4.972 183.502 100.742 + 0.700000 4.971 105.904 -4.584 188.475 105.714 + 0.680000 4.742 110.646 -4.278 193.058 110.377 + 0.660000 4.297 114.943 -3.897 197.337 114.664 + 0.640000 3.998 118.941 -3.265 201.233 118.612 + 0.620000 3.454 122.395 -2.759 204.498 121.971 + 0.600000 2.880 125.275 -2.276 207.258 124.791 + 0.580000 2.368 127.643 -1.743 209.534 127.113 + 0.560000 1.899 129.542 -1.168 211.277 128.934 + 0.540000 1.326 130.868 -0.810 212.445 130.181 + 0.520000 0.624 131.492 -0.195 213.255 130.898 + 0.500000 0.184 131.676 0.421 213.450 131.088 + 0.480000 -0.424 131.252 1.252 213.029 130.665 + 0.460000 -1.277 129.974 1.936 211.778 129.400 + 0.440000 -2.095 127.879 2.685 209.842 127.385 + 0.420000 -2.651 125.228 3.544 207.157 124.717 + 0.400000 -3.554 121.674 4.149 203.613 121.168 + 0.380000 -3.993 117.680 5.328 199.464 117.097 + 0.360000 -5.431 112.249 6.111 194.136 111.717 + 0.340000 -5.743 106.506 6.889 188.025 105.790 + 0.320000 -6.599 99.907 7.431 181.135 99.046 + 0.300000 -7.381 92.526 7.925 173.704 91.640 + 0.280000 -7.846 84.680 8.561 165.779 83.754 + 0.260000 -8.761 75.919 9.214 157.218 75.093 + 0.240000 -9.559 66.359 9.867 148.004 65.706 + 0.220000 -9.818 56.542 10.061 138.137 55.864 + 0.200000 -10.489 46.053 10.415 128.076 45.589 + 0.180000 -10.793 35.260 10.949 117.661 34.985 + 0.160000 -11.405 23.856 11.490 106.712 23.808 + 0.140000 -11.819 12.037 12.169 95.222 12.154 + 0.120000 -12.199 -0.162 12.746 83.053 -0.030 + 0.100000 -12.794 -12.957 13.190 70.307 -12.801 + 0.080000 -13.168 -26.125 13.663 57.116 -25.980 + 0.060000 -13.639 -39.764 13.896 43.453 -39.631 + 0.040000 -14.286 -54.049 14.616 29.557 -53.722 + 0.020000 -14.496 -68.545 14.941 14.941 -68.278 + 0.000000 -14.983 -83.528 0.000 0.000 -83.240 + +# Min energy-gap is: -491.85 +# Max energy-gap is: 817.95 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -479.00 0.00 468.02 -83.95 19 0.870 0.130 + 1.000000 2 -453.32 0.00 443.72 -87.01 36 0.862 0.138 + 1.000000 3 -427.64 0.00 418.08 -90.60 26 0.853 0.147 + 0.980000 2 -453.32 -0.17 442.51 -87.48 30 0.861 0.139 + 0.980000 3 -427.64 0.28 417.36 -90.53 36 0.851 0.149 + 0.980000 4 -401.96 0.72 394.97 -93.61 14 0.842 0.158 + 0.960000 2 -453.32 -0.50 441.98 -87.98 18 0.859 0.141 + 0.960000 3 -427.64 0.22 417.91 -90.19 50 0.852 0.148 + 0.960000 4 -401.96 1.19 395.16 -92.95 21 0.842 0.158 + 0.940000 3 -427.64 0.17 417.57 -90.47 36 0.851 0.149 + 0.940000 4 -401.96 1.52 393.75 -92.78 42 0.841 0.159 + 0.940000 5 -376.28 2.75 373.98 -94.83 10 0.832 0.168 + 0.920000 3 -427.64 -0.20 417.00 -90.90 14 0.850 0.150 + 0.920000 4 -401.96 1.46 394.04 -92.70 44 0.840 0.160 + 0.920000 5 -376.28 3.31 377.20 -94.40 30 0.830 0.170 + 0.900000 4 -401.96 1.26 393.82 -92.78 37 0.840 0.160 + 0.900000 5 -376.28 3.34 371.95 -94.14 41 0.831 0.169 + 0.880000 5 -376.28 3.54 372.10 -94.26 51 0.829 0.171 + 0.880000 6 -350.59 6.33 348.78 -95.59 29 0.817 0.183 + 0.860000 4 -401.96 0.53 392.80 -93.75 14 0.838 0.162 + 0.860000 5 -376.28 3.37 371.99 -94.35 38 0.828 0.172 + 0.860000 6 -350.59 6.56 349.85 -95.19 34 0.817 0.183 + 0.840000 5 -376.28 3.72 370.65 -94.70 15 0.826 0.174 + 0.840000 6 -350.59 6.82 349.92 -95.09 43 0.816 0.184 + 0.840000 7 -324.91 10.74 334.20 -95.80 28 0.803 0.197 + 0.820000 6 -350.59 7.06 350.15 -95.31 37 0.814 0.186 + 0.820000 7 -324.91 10.94 328.92 -95.61 32 0.801 0.199 + 0.820000 8 -299.23 15.58 307.68 -96.28 17 0.786 0.214 + 0.800000 6 -350.59 6.92 349.74 -95.69 17 0.812 0.188 + 0.800000 7 -324.91 11.33 328.69 -95.56 50 0.800 0.200 + 0.800000 8 -299.23 15.91 312.83 -95.68 18 0.787 0.213 + 0.780000 7 -324.91 10.73 329.21 -95.68 29 0.799 0.201 + 0.780000 8 -299.23 16.13 309.12 -95.39 44 0.786 0.214 + 0.760000 7 -324.91 10.76 328.71 -96.06 22 0.800 0.200 + 0.760000 8 -299.23 16.04 309.20 -95.30 32 0.785 0.215 + 0.760000 9 -273.55 22.28 291.14 -94.83 22 0.768 0.232 + 0.740000 8 -299.23 15.61 309.85 -95.63 25 0.785 0.215 + 0.740000 9 -273.55 22.50 290.77 -94.61 28 0.768 0.232 + 0.740000 10 -247.86 29.19 271.95 -94.10 24 0.750 0.250 + 0.720000 9 -273.55 22.11 290.04 -94.73 35 0.765 0.235 + 0.720000 10 -247.86 29.33 274.20 -93.85 32 0.750 0.250 + 0.720000 11 -222.18 35.89 254.59 -93.33 16 0.732 0.268 + 0.700000 9 -273.55 22.76 289.28 -95.24 15 0.766 0.234 + 0.700000 10 -247.86 29.29 272.42 -93.81 44 0.748 0.252 + 0.700000 11 -222.18 36.60 254.95 -92.90 27 0.731 0.269 + 0.680000 10 -247.86 29.41 271.53 -93.94 27 0.745 0.255 + 0.680000 11 -222.18 37.09 255.23 -92.58 40 0.728 0.272 + 0.680000 12 -196.50 45.27 237.83 -91.58 17 0.706 0.294 + 0.660000 11 -222.18 36.48 255.15 -92.86 37 0.728 0.272 + 0.660000 12 -196.50 44.84 238.71 -91.37 36 0.708 0.292 + 0.640000 12 -196.50 45.03 239.09 -91.33 18 0.707 0.293 + 0.640000 13 -170.82 54.04 223.44 -89.97 44 0.687 0.313 + 0.640000 14 -145.14 62.97 206.60 -89.06 13 0.663 0.337 + 0.620000 12 -196.50 44.65 238.07 -91.83 11 0.705 0.295 + 0.620000 13 -170.82 54.31 222.54 -89.96 25 0.684 0.316 + 0.620000 14 -145.14 64.21 206.81 -88.56 36 0.660 0.340 + 0.620000 15 -119.45 72.83 190.29 -87.90 14 0.637 0.363 + 0.600000 13 -170.82 53.06 221.09 -90.42 13 0.680 0.320 + 0.600000 14 -145.14 63.62 205.84 -88.59 27 0.657 0.343 + 0.600000 15 -119.45 73.30 193.03 -87.52 27 0.636 0.364 + 0.600000 16 -93.77 83.51 176.20 -86.91 21 0.609 0.391 + 0.580000 14 -145.14 64.67 205.21 -88.95 10 0.654 0.346 + 0.580000 15 -119.45 73.15 190.83 -87.55 33 0.632 0.368 + 0.580000 16 -93.77 83.49 175.78 -86.54 30 0.608 0.392 + 0.580000 17 -68.09 94.62 162.18 -86.13 13 0.580 0.420 + 0.560000 16 -93.77 84.90 176.48 -86.48 38 0.604 0.396 + 0.560000 17 -68.09 94.99 161.56 -85.70 22 0.578 0.422 + 0.560000 18 -42.41 106.48 147.80 -85.56 17 0.553 0.447 + 0.540000 17 -68.09 94.36 161.51 -85.92 33 0.579 0.421 + 0.540000 18 -42.41 106.75 147.61 -85.19 26 0.548 0.452 + 0.540000 19 -16.72 118.45 136.38 -85.30 15 0.522 0.478 + 0.520000 18 -42.41 105.83 147.67 -85.36 22 0.548 0.452 + 0.520000 19 -16.72 119.03 135.01 -84.96 33 0.518 0.482 + 0.520000 20 8.96 131.06 122.01 -85.39 19 0.490 0.510 + 0.500000 18 -42.41 105.22 147.75 -86.08 11 0.548 0.452 + 0.500000 19 -16.72 118.14 134.55 -85.08 13 0.515 0.485 + 0.500000 20 8.96 130.83 122.02 -84.99 33 0.491 0.509 + 0.500000 21 34.64 144.35 109.71 -85.70 21 0.460 0.540 + 0.480000 20 8.96 130.67 121.77 -85.24 15 0.490 0.510 + 0.480000 21 34.64 143.96 110.36 -85.36 25 0.461 0.539 + 0.480000 22 60.32 157.94 97.76 -86.31 24 0.431 0.569 + 0.480000 23 86.00 171.04 85.20 -88.01 12 0.404 0.596 + 0.460000 21 34.64 142.84 109.42 -85.95 12 0.456 0.544 + 0.460000 22 60.32 156.67 97.73 -86.33 24 0.431 0.569 + 0.460000 23 86.00 170.61 85.35 -87.54 22 0.404 0.596 + 0.460000 24 111.69 184.37 75.40 -89.59 14 0.372 0.628 + 0.440000 23 86.00 170.25 85.75 -87.78 26 0.402 0.598 + 0.440000 24 111.69 185.13 74.49 -88.99 23 0.378 0.622 + 0.440000 25 137.37 199.50 63.06 -91.41 18 0.348 0.652 + 0.420000 24 111.69 186.17 75.15 -89.60 17 0.373 0.627 + 0.420000 25 137.37 199.04 63.34 -91.30 28 0.347 0.653 + 0.420000 26 163.05 213.73 53.08 -93.31 19 0.325 0.675 + 0.420000 27 188.73 228.47 41.65 -96.33 11 0.302 0.698 + 0.400000 26 163.05 215.67 52.18 -93.80 27 0.321 0.679 + 0.400000 27 188.73 228.81 42.64 -96.05 29 0.300 0.700 + 0.400000 28 214.42 244.10 32.75 -98.84 21 0.280 0.720 + 0.380000 28 214.42 245.30 31.56 -99.27 13 0.273 0.727 + 0.380000 29 240.10 259.85 23.10 -101.61 18 0.259 0.741 + 0.380000 30 265.78 275.55 12.64 -105.47 19 0.238 0.762 + 0.380000 31 291.46 292.19 3.65 -109.18 13 0.221 0.779 + 0.360000 29 240.10 259.30 21.78 -102.52 13 0.255 0.745 + 0.360000 30 265.78 276.03 12.50 -105.60 32 0.236 0.764 + 0.360000 31 291.46 291.74 3.87 -108.66 30 0.221 0.779 + 0.340000 31 291.46 294.16 4.06 -108.81 13 0.219 0.781 + 0.340000 32 317.14 308.64 -4.46 -111.99 36 0.205 0.795 + 0.340000 33 342.83 325.38 -13.43 -115.88 24 0.189 0.811 + 0.320000 32 317.14 311.66 -5.20 -112.47 16 0.203 0.797 + 0.320000 33 342.83 325.27 -13.00 -115.58 26 0.189 0.811 + 0.320000 34 368.51 343.51 -21.73 -119.42 29 0.176 0.824 + 0.320000 35 394.19 359.51 -28.54 -122.58 13 0.165 0.835 + 0.300000 33 342.83 325.63 -13.92 -116.26 13 0.188 0.812 + 0.300000 34 368.51 343.26 -20.99 -119.13 30 0.175 0.825 + 0.300000 35 394.19 360.70 -28.40 -122.46 29 0.163 0.837 + 0.300000 36 419.87 377.96 -36.72 -126.31 14 0.153 0.847 + 0.280000 35 394.19 361.07 -28.08 -122.32 26 0.163 0.837 + 0.280000 36 419.87 380.16 -36.17 -125.92 23 0.151 0.849 + 0.280000 37 445.56 398.45 -43.44 -129.55 14 0.140 0.860 + 0.280000 38 471.24 417.10 -49.20 -132.45 12 0.132 0.868 + 0.260000 36 419.87 378.59 -36.27 -126.01 13 0.151 0.849 + 0.260000 37 445.56 397.08 -42.29 -128.50 26 0.142 0.858 + 0.260000 38 471.24 415.76 -49.47 -132.19 20 0.132 0.868 + 0.260000 39 496.92 434.96 -55.69 -135.43 15 0.123 0.877 + 0.240000 37 445.56 398.71 -43.04 -129.20 13 0.141 0.859 + 0.240000 38 471.24 417.55 -49.32 -132.08 32 0.130 0.870 + 0.240000 39 496.92 436.17 -54.78 -134.62 21 0.123 0.877 + 0.240000 40 522.60 455.38 -60.90 -137.71 13 0.115 0.885 + 0.220000 38 471.24 415.15 -49.34 -132.21 18 0.131 0.869 + 0.220000 39 496.92 436.61 -55.05 -134.62 19 0.123 0.877 + 0.220000 40 522.60 455.81 -60.79 -137.41 27 0.114 0.886 + 0.220000 41 548.28 475.37 -65.73 -139.85 16 0.108 0.892 + 0.200000 39 496.92 436.03 -54.78 -134.76 20 0.122 0.878 + 0.200000 40 522.60 456.24 -60.27 -137.02 25 0.114 0.886 + 0.200000 41 548.28 476.11 -65.46 -139.33 23 0.107 0.893 + 0.200000 42 573.97 496.49 -69.63 -141.30 11 0.102 0.898 + 0.180000 39 496.92 435.70 -55.60 -135.46 17 0.122 0.878 + 0.180000 40 522.60 456.39 -59.78 -136.90 14 0.115 0.885 + 0.180000 41 548.28 475.89 -64.48 -138.69 20 0.108 0.892 + 0.180000 42 573.97 497.27 -69.39 -140.75 17 0.101 0.899 + 0.180000 43 599.65 519.29 -73.39 -142.70 13 0.095 0.905 + 0.160000 40 522.60 456.65 -60.69 -137.69 14 0.114 0.886 + 0.160000 41 548.28 475.31 -64.78 -138.95 14 0.107 0.893 + 0.160000 42 573.97 498.82 -69.12 -140.46 23 0.100 0.900 + 0.160000 43 599.65 518.16 -72.60 -141.83 21 0.095 0.905 + 0.140000 42 573.97 497.69 -68.46 -140.41 25 0.101 0.899 + 0.140000 43 599.65 519.55 -72.31 -141.55 25 0.094 0.906 + 0.140000 44 625.33 541.41 -76.22 -142.90 21 0.089 0.911 + 0.120000 43 599.65 518.92 -72.69 -141.77 27 0.094 0.906 + 0.120000 44 625.33 540.43 -75.25 -142.38 26 0.089 0.911 + 0.120000 45 651.01 564.06 -78.71 -143.37 18 0.083 0.917 + 0.100000 44 625.33 541.23 -75.70 -142.71 26 0.088 0.912 + 0.100000 45 651.01 564.00 -78.26 -143.07 27 0.083 0.917 + 0.100000 46 676.70 587.51 -80.65 -143.52 26 0.079 0.921 + 0.080000 45 651.01 564.23 -78.47 -143.21 23 0.083 0.917 + 0.080000 46 676.70 586.55 -80.45 -143.19 36 0.079 0.921 + 0.080000 47 702.38 612.44 -82.37 -143.28 18 0.074 0.926 + 0.060000 46 676.70 586.50 -80.35 -143.33 26 0.079 0.921 + 0.060000 47 702.38 610.17 -81.97 -142.90 29 0.074 0.926 + 0.060000 48 728.06 634.93 -83.59 -142.56 18 0.070 0.930 + 0.040000 46 676.70 589.42 -80.91 -143.83 18 0.078 0.922 + 0.040000 47 702.38 611.89 -81.82 -143.02 32 0.074 0.926 + 0.040000 48 728.06 635.69 -82.86 -142.19 18 0.070 0.930 + 0.040000 49 753.74 662.46 -83.98 -141.37 14 0.066 0.934 + 0.020000 48 728.06 635.95 -82.86 -142.18 39 0.070 0.930 + 0.020000 49 753.74 660.20 -83.34 -140.98 34 0.066 0.934 + 0.000000 48 728.06 634.04 -83.24 -142.60 17 0.070 0.930 + 0.000000 49 753.74 659.47 -83.24 -141.01 37 0.066 0.934 + 0.000000 50 779.42 686.15 -83.24 -139.25 25 0.063 0.937 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -479.00 -83.95 59.47 19 0.870 0.130 2.168 + 2 -453.32 -87.39 56.03 84 0.861 0.139 2.151 + 3 -427.64 -90.46 52.96 162 0.851 0.149 2.032 + 4 -401.96 -92.93 50.49 172 0.840 0.160 1.912 + 5 -376.28 -94.34 49.07 185 0.829 0.171 1.780 + 6 -350.59 -95.32 48.10 160 0.815 0.185 1.714 + 7 -324.91 -95.70 47.71 161 0.800 0.200 1.607 + 8 -299.23 -95.56 47.85 136 0.786 0.214 1.547 + 9 -273.55 -94.80 48.62 100 0.767 0.233 1.487 + 10 -247.86 -93.90 49.51 127 0.748 0.252 1.428 + 11 -222.18 -92.84 50.58 120 0.729 0.271 1.372 + 12 -196.50 -91.47 51.95 82 0.707 0.293 1.324 + 13 -170.82 -90.04 53.38 82 0.685 0.315 1.301 + 14 -145.14 -88.69 54.72 86 0.659 0.341 1.248 + 15 -119.45 -87.61 55.81 74 0.634 0.366 1.210 + 16 -93.77 -86.60 56.81 89 0.607 0.393 1.181 + 17 -68.09 -85.89 57.52 68 0.579 0.421 1.148 + 18 -42.41 -85.45 57.97 76 0.549 0.451 1.162 + 19 -16.72 -85.07 58.35 61 0.519 0.481 1.120 + 20 8.96 -85.16 58.26 67 0.490 0.510 1.123 + 21 34.64 -85.61 57.81 58 0.460 0.540 1.102 + 22 60.32 -86.32 57.10 48 0.431 0.569 1.088 + 23 86.00 -87.74 55.67 60 0.403 0.597 1.056 + 24 111.69 -89.34 54.08 54 0.375 0.625 1.062 + 25 137.37 -91.34 52.07 46 0.347 0.653 1.042 + 26 163.05 -93.60 49.81 46 0.323 0.677 1.038 + 27 188.73 -96.12 47.29 40 0.300 0.700 1.035 + 28 214.42 -99.00 44.41 34 0.277 0.723 1.027 + 29 240.10 -101.99 41.42 31 0.257 0.743 1.024 + 30 265.78 -105.55 37.87 51 0.237 0.763 1.020 + 31 291.46 -108.81 34.60 56 0.220 0.780 1.016 + 32 317.14 -112.14 31.28 52 0.204 0.796 1.008 + 33 342.83 -115.83 27.58 63 0.189 0.811 0.998 + 34 368.51 -119.27 24.14 59 0.176 0.824 1.005 + 35 394.19 -122.43 20.99 68 0.163 0.837 0.996 + 36 419.87 -126.05 17.36 50 0.151 0.849 0.996 + 37 445.56 -128.95 14.47 53 0.141 0.859 0.991 + 38 471.24 -132.19 11.22 82 0.131 0.869 0.985 + 39 496.92 -134.94 8.48 92 0.123 0.877 0.981 + 40 522.60 -137.31 6.10 93 0.115 0.885 0.984 + 41 548.28 -139.19 4.22 73 0.108 0.892 0.981 + 42 573.97 -140.63 2.78 76 0.101 0.899 0.970 + 43 599.65 -141.86 1.55 86 0.095 0.905 0.972 + 44 625.33 -142.65 0.77 73 0.089 0.911 0.961 + 45 651.01 -143.20 0.22 68 0.083 0.917 0.974 + 46 676.70 -143.42 0.00 106 0.079 0.921 0.963 + 47 702.38 -143.03 0.38 79 0.074 0.926 0.969 + 48 728.06 -142.33 1.09 92 0.070 0.930 0.961 + 49 753.74 -141.06 2.36 85 0.066 0.934 0.963 + 50 779.42 -139.25 4.17 25 0.063 0.937 0.959 +# Part 1: Free energy perturbation summary: + +# Calculation for system with vdW exclusion, residues 49 200 221 +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -9.792 46.436 0.000 + 0.980000 9.716 9.716 -9.547 56.228 9.754 + 0.960000 9.492 19.208 -9.213 65.775 19.273 + 0.940000 9.377 28.584 -8.935 74.988 28.568 + 0.920000 9.021 37.605 -8.765 83.923 37.546 + 0.900000 8.745 46.350 -8.403 92.688 46.301 + 0.880000 8.570 54.920 -8.399 101.091 54.788 + 0.860000 8.250 63.170 -7.926 109.490 63.112 + 0.840000 8.172 71.343 -7.637 117.416 71.161 + 0.820000 7.713 79.056 -7.448 125.053 78.836 + 0.800000 7.385 86.440 -7.190 132.501 86.253 + 0.780000 7.222 93.663 -7.049 139.692 93.459 + 0.760000 6.947 100.610 -6.573 146.741 100.457 + 0.740000 6.616 107.225 -6.105 153.314 107.051 + 0.720000 6.102 113.328 -5.713 159.418 113.155 + 0.700000 5.796 119.124 -5.389 165.131 118.910 + 0.680000 5.479 124.603 -5.070 170.520 124.344 + 0.660000 5.095 129.699 -4.689 175.591 129.427 + 0.640000 4.787 134.486 -4.070 180.280 134.165 + 0.620000 4.242 138.728 -3.565 184.350 138.321 + 0.600000 3.675 142.402 -3.056 187.915 141.941 + 0.580000 3.177 145.580 -2.516 190.971 145.057 + 0.560000 2.692 148.272 -1.947 193.487 147.662 + 0.540000 2.095 150.367 -1.592 195.434 149.682 + 0.520000 1.385 151.751 -0.957 197.026 151.171 + 0.500000 0.952 152.704 -0.374 197.983 152.126 + 0.480000 0.339 153.043 0.457 198.357 152.482 + 0.460000 -0.478 152.565 1.247 197.900 152.015 + 0.440000 -1.303 151.263 2.019 196.653 150.740 + 0.420000 -1.943 149.319 2.937 194.634 148.759 + 0.400000 -2.876 146.443 3.479 191.697 145.852 + 0.380000 -3.382 143.061 4.708 188.219 142.422 + 0.360000 -4.816 138.245 5.510 183.511 137.660 + 0.340000 -5.117 133.128 6.274 178.000 132.346 + 0.320000 -6.014 127.114 6.891 171.727 126.202 + 0.300000 -6.779 120.335 7.337 164.836 119.367 + 0.280000 -7.285 113.050 8.011 157.499 112.056 + 0.260000 -8.179 104.871 8.655 149.488 103.961 + 0.240000 -9.008 95.863 9.311 140.833 95.130 + 0.220000 -9.266 86.597 9.456 131.522 85.841 + 0.200000 -9.943 76.653 9.830 122.066 76.142 + 0.180000 -10.234 66.419 10.378 112.235 66.109 + 0.160000 -10.821 55.598 10.976 101.858 55.510 + 0.140000 -11.225 44.373 11.526 90.882 44.409 + 0.120000 -11.645 32.729 12.066 79.355 32.824 + 0.100000 -12.142 20.587 12.569 67.290 20.720 + 0.080000 -12.464 8.122 13.019 54.720 8.203 + 0.060000 -13.017 -4.895 13.351 41.701 -4.815 + 0.040000 -13.638 -18.533 13.972 28.350 -18.309 + 0.020000 -13.928 -32.462 14.379 14.379 -32.259 + 0.000000 -14.358 -46.820 0.000 0.000 -46.628 + +# Min energy-gap is: -535.58 +# Max energy-gap is: 785.37 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -522.63 0.00 511.90 -78.48 21 0.885 0.115 + 1.000000 2 -496.72 0.00 486.18 -81.35 36 0.877 0.123 + 1.000000 3 -470.82 0.00 462.23 -84.16 25 0.870 0.130 + 0.980000 1 -522.63 -0.64 511.50 -78.98 11 0.884 0.116 + 0.980000 2 -496.72 -0.13 485.91 -81.63 31 0.876 0.124 + 0.980000 3 -470.82 0.32 460.53 -84.21 35 0.868 0.132 + 0.980000 4 -444.92 0.75 437.13 -87.01 12 0.860 0.140 + 0.960000 2 -496.72 -0.39 485.38 -82.01 25 0.875 0.125 + 0.960000 3 -470.82 0.36 462.02 -83.92 48 0.869 0.131 + 0.960000 4 -444.92 1.29 438.22 -86.30 15 0.860 0.140 + 0.940000 3 -470.82 0.19 461.87 -83.99 38 0.868 0.132 + 0.940000 4 -444.92 1.68 438.51 -85.99 41 0.859 0.141 + 0.920000 3 -470.82 0.02 460.89 -84.55 18 0.867 0.133 + 0.920000 4 -444.92 1.65 437.32 -85.80 41 0.859 0.141 + 0.920000 5 -419.02 3.51 418.77 -87.17 29 0.850 0.150 + 0.900000 4 -444.92 1.55 437.27 -85.98 44 0.858 0.142 + 0.900000 5 -419.02 3.80 413.78 -87.01 34 0.849 0.151 + 0.880000 4 -444.92 1.82 436.91 -86.38 15 0.856 0.144 + 0.880000 5 -419.02 3.92 415.14 -86.95 50 0.848 0.152 + 0.880000 6 -393.12 6.80 395.71 -87.74 23 0.839 0.161 + 0.860000 4 -444.92 1.08 436.82 -86.80 16 0.857 0.143 + 0.860000 5 -419.02 3.84 414.50 -86.99 40 0.848 0.152 + 0.860000 6 -393.12 6.99 392.74 -87.35 29 0.838 0.162 + 0.840000 5 -419.02 3.68 413.28 -87.27 18 0.846 0.154 + 0.840000 6 -393.12 7.43 392.35 -87.24 43 0.837 0.163 + 0.840000 7 -367.22 11.32 376.47 -87.44 26 0.825 0.175 + 0.820000 6 -393.12 7.21 393.92 -87.41 38 0.836 0.164 + 0.820000 7 -367.22 11.54 371.77 -87.17 32 0.824 0.176 + 0.820000 8 -341.32 16.08 355.47 -87.20 16 0.812 0.188 + 0.800000 6 -393.12 7.61 391.67 -87.69 21 0.834 0.166 + 0.800000 7 -367.22 11.78 371.85 -87.06 47 0.823 0.177 + 0.800000 8 -341.32 16.40 353.85 -86.69 17 0.812 0.188 + 0.780000 7 -367.22 11.30 371.18 -87.21 35 0.822 0.178 + 0.780000 8 -341.32 17.12 351.84 -86.30 40 0.810 0.190 + 0.760000 7 -367.22 10.69 371.45 -87.69 28 0.823 0.177 + 0.760000 8 -341.32 16.75 352.14 -86.21 30 0.810 0.190 + 0.760000 9 -315.42 23.03 332.89 -85.04 19 0.794 0.206 + 0.740000 8 -341.32 16.21 351.56 -86.62 27 0.810 0.190 + 0.740000 9 -315.42 23.27 332.74 -84.82 27 0.795 0.205 + 0.740000 10 -289.52 29.91 313.65 -83.61 23 0.779 0.221 + 0.720000 9 -315.42 22.95 332.52 -84.92 34 0.793 0.207 + 0.720000 10 -289.52 29.80 314.76 -83.40 32 0.779 0.221 + 0.720000 11 -263.62 36.88 295.68 -82.10 16 0.763 0.237 + 0.700000 9 -315.42 23.16 332.04 -85.39 10 0.793 0.207 + 0.700000 10 -289.52 29.95 314.81 -83.40 38 0.778 0.222 + 0.700000 11 -263.62 36.98 296.56 -81.82 36 0.763 0.237 + 0.680000 10 -289.52 30.80 313.76 -83.47 23 0.775 0.225 + 0.680000 11 -263.62 37.35 296.72 -81.52 43 0.760 0.240 + 0.680000 12 -237.72 45.96 278.94 -79.50 18 0.739 0.261 + 0.660000 11 -263.62 37.07 296.46 -81.76 36 0.759 0.241 + 0.660000 12 -237.72 45.82 279.68 -79.40 38 0.741 0.259 + 0.640000 12 -237.72 45.66 280.58 -79.46 17 0.741 0.259 + 0.640000 13 -211.82 54.76 263.74 -77.17 45 0.722 0.278 + 0.640000 14 -185.91 63.74 252.20 -75.36 13 0.702 0.298 + 0.620000 12 -237.72 45.02 281.01 -80.00 10 0.739 0.261 + 0.620000 13 -211.82 54.46 265.01 -77.25 25 0.721 0.279 + 0.620000 14 -185.91 64.79 247.66 -74.75 38 0.697 0.303 + 0.620000 15 -160.01 74.21 231.36 -73.09 13 0.676 0.324 + 0.600000 13 -211.82 56.54 262.29 -77.14 11 0.715 0.285 + 0.600000 14 -185.91 64.95 248.01 -74.75 26 0.696 0.304 + 0.600000 15 -160.01 74.22 231.91 -72.75 32 0.674 0.326 + 0.600000 16 -134.11 85.50 217.08 -70.97 18 0.650 0.350 + 0.580000 15 -160.01 74.23 232.71 -72.84 30 0.673 0.327 + 0.580000 16 -134.11 84.71 218.04 -70.79 34 0.651 0.349 + 0.580000 17 -108.21 96.35 204.36 -69.14 14 0.624 0.376 + 0.560000 16 -134.11 84.71 217.16 -70.74 37 0.647 0.353 + 0.560000 17 -108.21 95.87 202.59 -68.75 24 0.621 0.379 + 0.560000 18 -82.31 107.11 189.48 -67.52 17 0.599 0.401 + 0.540000 17 -108.21 95.78 203.10 -69.01 32 0.622 0.378 + 0.540000 18 -82.31 107.41 188.88 -67.09 27 0.593 0.407 + 0.540000 19 -56.41 118.93 176.97 -66.04 15 0.568 0.432 + 0.520000 18 -82.31 107.32 189.40 -67.35 19 0.594 0.406 + 0.520000 19 -56.41 119.64 176.33 -65.66 35 0.565 0.435 + 0.520000 20 -30.51 132.42 162.47 -64.79 20 0.535 0.465 + 0.500000 18 -82.31 106.68 189.70 -68.18 10 0.594 0.406 + 0.500000 19 -56.41 119.09 174.84 -65.95 16 0.562 0.438 + 0.500000 20 -30.51 132.70 163.14 -64.48 30 0.535 0.465 + 0.500000 21 -4.61 144.93 149.89 -63.92 23 0.505 0.495 + 0.480000 20 -30.51 131.75 163.74 -64.93 14 0.537 0.463 + 0.480000 21 -4.61 145.15 151.48 -63.75 27 0.509 0.491 + 0.480000 22 21.29 158.36 138.24 -63.38 23 0.477 0.523 + 0.480000 23 47.19 171.87 126.94 -63.82 12 0.449 0.551 + 0.460000 21 -4.61 144.44 149.43 -64.12 16 0.499 0.501 + 0.460000 22 21.29 158.36 139.70 -63.42 19 0.475 0.525 + 0.460000 23 47.19 172.06 126.10 -63.40 23 0.448 0.552 + 0.460000 24 73.09 187.58 115.33 -64.26 15 0.415 0.585 + 0.440000 23 47.19 172.88 125.86 -63.73 24 0.444 0.556 + 0.440000 24 73.09 187.76 115.25 -64.00 25 0.416 0.584 + 0.440000 25 98.99 200.64 103.22 -65.11 19 0.387 0.613 + 0.440000 26 124.90 215.90 91.59 -66.96 10 0.361 0.639 + 0.420000 24 73.09 187.31 114.10 -64.51 18 0.413 0.587 + 0.420000 25 98.99 200.59 103.23 -65.08 23 0.386 0.614 + 0.420000 26 124.90 215.68 92.68 -66.24 24 0.362 0.638 + 0.420000 27 150.80 231.07 82.08 -68.31 12 0.336 0.664 + 0.400000 26 124.90 216.48 91.74 -66.80 22 0.356 0.644 + 0.400000 27 150.80 230.38 82.39 -68.06 30 0.335 0.665 + 0.400000 28 176.70 246.78 71.74 -70.11 24 0.312 0.688 + 0.380000 29 202.60 261.94 62.17 -72.18 22 0.289 0.711 + 0.380000 30 228.50 277.78 52.76 -74.91 17 0.267 0.733 + 0.380000 31 254.40 294.13 42.52 -78.45 17 0.247 0.753 + 0.360000 29 202.60 265.45 61.64 -72.88 10 0.286 0.714 + 0.360000 30 228.50 277.22 52.55 -75.05 21 0.266 0.734 + 0.360000 31 254.40 293.58 43.26 -77.80 41 0.248 0.752 + 0.360000 32 280.30 310.16 35.37 -80.72 13 0.230 0.770 + 0.340000 31 254.40 295.48 42.99 -78.07 12 0.245 0.755 + 0.340000 32 280.30 310.97 34.31 -80.86 31 0.227 0.773 + 0.340000 33 306.20 328.51 25.58 -83.96 26 0.212 0.788 + 0.340000 34 332.10 345.25 18.45 -86.99 13 0.198 0.802 + 0.320000 32 280.30 313.75 33.66 -81.38 11 0.225 0.775 + 0.320000 33 306.20 329.04 25.46 -84.16 27 0.209 0.791 + 0.320000 34 332.10 345.07 18.01 -86.89 26 0.195 0.805 + 0.320000 35 358.00 362.59 10.15 -90.23 19 0.182 0.818 + 0.300000 34 332.10 345.76 17.13 -87.30 25 0.194 0.806 + 0.300000 35 358.00 362.76 9.54 -90.19 30 0.181 0.819 + 0.300000 36 383.90 380.47 3.29 -92.88 22 0.169 0.831 + 0.280000 35 358.00 363.61 9.51 -90.33 23 0.180 0.820 + 0.280000 36 383.90 380.65 2.49 -92.95 23 0.168 0.832 + 0.280000 37 409.80 399.42 -4.95 -96.19 16 0.156 0.844 + 0.280000 38 435.71 418.50 -12.00 -99.59 17 0.145 0.855 + 0.260000 36 383.90 380.30 2.08 -93.36 11 0.168 0.832 + 0.260000 37 409.80 400.05 -4.51 -95.87 27 0.156 0.844 + 0.260000 38 435.71 418.91 -10.78 -98.53 18 0.146 0.854 + 0.260000 39 461.61 437.70 -18.01 -101.90 18 0.136 0.864 + 0.240000 37 409.80 399.10 -4.96 -96.44 16 0.155 0.845 + 0.240000 38 435.71 422.27 -11.59 -99.08 24 0.143 0.857 + 0.240000 39 461.61 439.54 -17.08 -101.34 26 0.135 0.865 + 0.240000 40 487.51 457.50 -22.65 -103.88 17 0.127 0.873 + 0.220000 38 435.71 418.88 -11.44 -99.22 17 0.145 0.855 + 0.220000 39 461.61 438.97 -17.13 -101.35 19 0.135 0.865 + 0.220000 40 487.51 459.16 -22.93 -103.76 21 0.126 0.874 + 0.220000 41 513.41 477.96 -28.24 -106.08 24 0.118 0.882 + 0.200000 39 461.61 437.08 -17.66 -101.80 16 0.134 0.866 + 0.200000 40 487.51 458.33 -22.66 -103.57 23 0.126 0.874 + 0.200000 41 513.41 479.57 -27.41 -105.42 23 0.118 0.882 + 0.200000 42 539.31 500.37 -32.16 -107.50 17 0.111 0.889 + 0.180000 39 461.61 439.19 -18.47 -102.55 14 0.133 0.867 + 0.180000 40 487.51 458.56 -22.74 -103.72 15 0.126 0.874 + 0.180000 41 513.41 478.34 -27.35 -105.26 19 0.117 0.883 + 0.180000 42 539.31 499.51 -32.04 -106.99 19 0.110 0.890 + 0.180000 43 565.21 521.27 -36.81 -109.03 14 0.103 0.897 + 0.160000 40 487.51 460.64 -23.68 -104.62 12 0.124 0.876 + 0.160000 41 513.41 478.27 -27.74 -105.59 14 0.117 0.883 + 0.160000 42 539.31 501.30 -31.95 -106.83 21 0.109 0.891 + 0.160000 43 565.21 521.27 -35.76 -108.09 23 0.103 0.897 + 0.160000 44 591.11 544.06 -39.36 -109.58 12 0.097 0.903 + 0.140000 42 539.31 501.11 -31.92 -107.04 23 0.109 0.891 + 0.140000 43 565.21 520.81 -35.49 -107.88 28 0.103 0.897 + 0.140000 44 591.11 543.99 -39.28 -109.03 21 0.096 0.904 + 0.120000 43 565.21 523.70 -35.55 -108.13 25 0.103 0.897 + 0.120000 44 591.11 545.00 -38.63 -108.66 29 0.096 0.904 + 0.120000 45 617.01 567.56 -41.90 -109.40 16 0.090 0.910 + 0.120000 46 642.91 589.41 -44.57 -110.10 10 0.086 0.914 + 0.100000 44 591.11 543.91 -38.93 -108.92 31 0.096 0.904 + 0.100000 45 617.01 566.88 -41.43 -109.10 26 0.090 0.910 + 0.100000 46 642.91 590.66 -43.50 -109.36 25 0.086 0.914 + 0.080000 45 617.01 567.04 -41.62 -109.24 22 0.090 0.910 + 0.080000 46 642.91 591.14 -43.48 -109.07 33 0.085 0.915 + 0.080000 47 668.81 613.19 -45.47 -109.00 22 0.080 0.920 + 0.060000 46 642.91 589.12 -43.55 -109.24 25 0.085 0.915 + 0.060000 47 668.81 615.63 -45.15 -108.64 29 0.080 0.920 + 0.060000 48 694.71 639.67 -46.70 -108.17 17 0.075 0.925 + 0.040000 46 642.91 589.93 -44.25 -109.76 17 0.084 0.916 + 0.040000 47 668.81 613.35 -45.18 -108.76 32 0.080 0.920 + 0.040000 48 694.71 638.94 -46.13 -107.89 18 0.076 0.924 + 0.040000 49 720.61 664.09 -47.22 -106.96 16 0.071 0.929 + 0.020000 48 694.71 639.69 -46.18 -107.89 36 0.075 0.925 + 0.020000 49 720.61 664.22 -46.68 -106.56 35 0.071 0.929 + 0.000000 48 694.71 638.91 -46.63 -108.37 16 0.075 0.925 + 0.000000 49 720.61 663.86 -46.63 -106.58 36 0.071 0.929 + 0.000000 50 746.51 688.88 -46.63 -104.91 24 0.068 0.932 + 0.000000 51 772.42 714.36 -46.63 -103.34 11 0.064 0.936 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -522.63 -78.65 30.72 32 0.885 0.115 2.223 + 2 -496.72 -81.63 27.75 92 0.876 0.124 2.144 + 3 -470.82 -84.10 25.27 164 0.868 0.132 2.027 + 4 -444.92 -86.14 23.23 184 0.858 0.142 1.884 + 5 -419.02 -87.04 22.33 171 0.848 0.152 1.778 + 6 -393.12 -87.44 21.94 154 0.837 0.163 1.701 + 7 -367.22 -87.27 22.10 168 0.823 0.177 1.607 + 8 -341.32 -86.51 22.87 130 0.810 0.190 1.545 + 9 -315.42 -84.97 24.40 90 0.794 0.206 1.480 + 10 -289.52 -83.46 25.92 116 0.778 0.222 1.430 + 11 -263.62 -81.74 27.63 131 0.761 0.239 1.383 + 12 -237.72 -79.51 29.87 83 0.740 0.260 1.317 + 13 -211.82 -77.19 32.18 81 0.721 0.279 1.307 + 14 -185.91 -74.85 34.52 77 0.698 0.302 1.249 + 15 -160.01 -72.84 36.53 75 0.674 0.326 1.211 + 16 -134.11 -70.81 38.57 89 0.649 0.351 1.183 + 17 -108.21 -68.95 40.42 70 0.622 0.378 1.148 + 18 -82.31 -67.41 41.96 73 0.595 0.405 1.160 + 19 -56.41 -65.82 43.56 66 0.565 0.435 1.127 + 20 -30.51 -64.68 44.70 64 0.535 0.465 1.125 + 21 -4.61 -63.90 45.47 66 0.505 0.495 1.101 + 22 21.29 -63.40 45.98 42 0.476 0.524 1.087 + 23 47.19 -63.62 45.75 59 0.446 0.554 1.057 + 24 73.09 -64.23 45.15 58 0.415 0.585 1.064 + 25 98.99 -65.09 44.28 42 0.387 0.613 1.045 + 26 124.90 -66.59 42.79 56 0.359 0.641 1.041 + 27 150.80 -68.13 41.25 42 0.335 0.665 1.038 + 28 176.70 -70.11 39.27 24 0.312 0.688 1.030 + 29 202.60 -72.40 36.97 32 0.288 0.712 1.025 + 30 228.50 -74.99 34.38 38 0.267 0.733 1.020 + 31 254.40 -78.00 31.37 70 0.247 0.753 1.017 + 32 280.30 -80.93 28.44 55 0.227 0.773 1.004 + 33 306.20 -84.06 25.32 53 0.210 0.790 1.002 + 34 332.10 -87.07 22.30 64 0.195 0.805 1.003 + 35 358.00 -90.24 19.13 72 0.181 0.819 0.999 + 36 383.90 -93.00 16.37 56 0.169 0.831 0.997 + 37 409.80 -96.11 13.26 59 0.156 0.844 0.990 + 38 435.71 -99.09 10.28 76 0.144 0.856 0.987 + 39 461.61 -101.71 7.66 93 0.135 0.865 0.982 + 40 487.51 -103.84 5.53 88 0.126 0.874 0.985 + 41 513.41 -105.61 3.76 80 0.118 0.882 0.982 + 42 539.31 -107.07 2.30 80 0.110 0.890 0.968 + 43 565.21 -108.18 1.19 90 0.103 0.897 0.974 + 44 591.11 -108.95 0.42 93 0.096 0.904 0.969 + 45 617.01 -109.22 0.15 64 0.090 0.910 0.970 + 46 642.91 -109.37 0.00 110 0.085 0.915 0.965 + 47 668.81 -108.78 0.59 83 0.080 0.920 0.970 + 48 694.71 -108.03 1.34 87 0.075 0.925 0.963 + 49 720.61 -106.64 2.73 87 0.071 0.929 0.962 + 50 746.51 -104.91 4.47 24 0.068 0.932 0.964 + 51 772.42 -103.34 6.03 11 0.064 0.936 0.954 +# Part 1: Free energy perturbation summary: + +# Calculation for QCP, number of atoms 1 +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -9.661 47.929 0.000 + 0.980000 9.591 9.591 -9.420 57.590 9.626 + 0.960000 9.362 18.953 -9.089 67.009 19.017 + 0.940000 9.249 28.203 -8.815 76.099 28.186 + 0.920000 8.901 37.103 -8.645 84.913 37.044 + 0.900000 8.631 45.734 -8.290 93.558 45.682 + 0.880000 8.450 54.184 -8.282 101.848 54.052 + 0.860000 8.141 62.325 -7.818 110.130 62.263 + 0.840000 8.058 70.382 -7.524 117.948 70.201 + 0.820000 7.608 77.990 -7.342 125.472 77.767 + 0.800000 7.284 85.274 -7.091 132.813 85.080 + 0.780000 7.126 92.401 -6.951 139.904 92.188 + 0.760000 6.851 99.252 -6.479 146.855 99.089 + 0.740000 6.530 105.782 -6.019 153.334 105.594 + 0.720000 6.019 111.801 -5.638 159.353 111.613 + 0.700000 5.728 117.529 -5.321 164.991 117.296 + 0.680000 5.410 122.939 -5.011 170.312 122.661 + 0.660000 5.037 127.976 -4.636 175.323 127.685 + 0.640000 4.738 132.714 -4.024 179.960 132.373 + 0.620000 4.206 136.920 -3.534 183.984 136.488 + 0.600000 3.647 140.567 -3.040 187.518 140.078 + 0.580000 3.158 143.724 -2.510 190.557 143.177 + 0.560000 2.683 146.407 -1.948 193.067 145.773 + 0.540000 2.091 148.499 -1.587 195.015 147.793 + 0.520000 1.396 149.894 -0.948 196.602 149.284 + 0.500000 0.968 150.862 -0.374 197.551 150.242 + 0.480000 0.353 151.215 0.434 197.925 150.606 + 0.460000 -0.459 150.756 1.219 197.491 150.159 + 0.440000 -1.279 149.477 1.985 196.272 148.910 + 0.420000 -1.917 147.559 2.896 194.287 146.959 + 0.400000 -2.828 144.731 3.437 191.392 144.097 + 0.380000 -3.337 141.394 4.664 187.954 140.710 + 0.360000 -4.771 136.623 5.460 183.290 135.992 + 0.340000 -5.073 131.550 6.229 177.830 130.725 + 0.320000 -5.971 125.579 6.851 171.601 124.625 + 0.300000 -6.728 118.851 7.287 164.750 117.836 + 0.280000 -7.247 111.604 7.962 157.463 110.569 + 0.260000 -8.138 103.466 8.618 149.501 102.519 + 0.240000 -8.985 94.480 9.267 140.883 93.717 + 0.220000 -9.234 85.246 9.428 131.616 84.467 + 0.200000 -9.908 75.338 9.803 122.189 74.799 + 0.180000 -10.207 65.131 10.353 112.386 64.794 + 0.160000 -10.801 54.330 10.947 102.033 54.217 + 0.140000 -11.230 43.101 11.508 91.086 43.129 + 0.120000 -11.639 31.461 12.064 79.578 31.555 + 0.100000 -12.147 19.314 12.586 67.514 19.450 + 0.080000 -12.504 6.810 13.034 54.928 6.904 + 0.060000 -13.052 -6.243 13.375 41.894 -6.139 + 0.040000 -13.698 -19.941 14.048 28.519 -19.675 + 0.020000 -14.293 -34.234 14.471 14.471 -33.846 + 0.000000 -14.497 -48.732 0.000 0.000 -48.330 + +# Min energy-gap is: -527.80 +# Max energy-gap is: 839.53 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -514.40 0.00 502.53 -79.49 23 0.882 0.118 + 1.000000 2 -487.59 0.00 476.40 -82.47 38 0.875 0.125 + 1.000000 3 -460.77 0.00 450.57 -86.06 27 0.865 0.135 + 0.980000 1 -514.40 -0.64 505.70 -79.77 11 0.882 0.118 + 0.980000 2 -487.59 -0.12 477.72 -82.52 33 0.874 0.126 + 0.980000 3 -460.77 0.37 451.78 -85.40 38 0.865 0.135 + 0.960000 2 -487.59 -0.33 476.36 -83.00 31 0.873 0.127 + 0.960000 3 -460.77 0.48 451.54 -85.17 48 0.865 0.135 + 0.940000 3 -460.77 0.39 451.29 -85.17 44 0.865 0.135 + 0.940000 4 -433.96 1.98 426.27 -87.26 37 0.855 0.145 + 0.920000 3 -460.77 0.31 450.79 -85.57 23 0.863 0.137 + 0.920000 4 -433.96 2.03 425.95 -87.11 48 0.854 0.146 + 0.920000 5 -407.15 3.85 401.92 -88.61 17 0.846 0.154 + 0.900000 4 -433.96 1.94 426.30 -87.06 51 0.854 0.146 + 0.900000 5 -407.15 4.31 405.15 -88.25 27 0.844 0.156 + 0.880000 4 -433.96 2.10 425.97 -87.38 26 0.852 0.148 + 0.880000 5 -407.15 4.50 402.62 -88.08 48 0.843 0.157 + 0.880000 6 -380.34 7.23 386.27 -88.89 15 0.834 0.166 + 0.860000 4 -433.96 1.27 426.09 -87.71 23 0.853 0.147 + 0.860000 5 -407.15 4.56 403.02 -88.02 46 0.843 0.157 + 0.860000 6 -380.34 7.82 379.70 -88.57 19 0.832 0.168 + 0.840000 5 -407.15 4.89 403.48 -88.18 25 0.841 0.159 + 0.840000 6 -380.34 8.20 381.31 -88.27 43 0.831 0.169 + 0.840000 7 -353.53 12.27 361.43 -88.58 17 0.820 0.180 + 0.820000 6 -380.34 8.23 380.55 -88.33 45 0.831 0.169 + 0.820000 7 -353.53 12.89 359.36 -88.23 29 0.817 0.183 + 0.800000 6 -380.34 8.15 380.94 -88.59 27 0.830 0.170 + 0.800000 7 -353.53 12.82 359.21 -88.03 50 0.818 0.182 + 0.780000 6 -380.34 7.69 380.53 -88.99 13 0.828 0.172 + 0.780000 7 -353.53 13.15 359.74 -87.93 40 0.816 0.184 + 0.780000 8 -326.72 18.37 338.95 -87.26 33 0.804 0.196 + 0.760000 6 -380.34 7.28 380.34 -89.64 12 0.828 0.172 + 0.760000 7 -353.53 12.51 360.01 -88.26 31 0.817 0.183 + 0.760000 8 -326.72 18.87 340.32 -86.94 27 0.803 0.197 + 0.760000 9 -299.91 25.29 321.45 -85.99 17 0.787 0.213 + 0.740000 7 -353.53 13.05 359.43 -88.52 17 0.814 0.186 + 0.740000 8 -326.72 18.91 338.88 -86.92 26 0.801 0.199 + 0.740000 9 -299.91 25.64 319.30 -85.49 28 0.785 0.215 + 0.740000 10 -273.10 32.26 301.24 -84.53 16 0.769 0.231 + 0.720000 9 -299.91 25.47 319.81 -85.58 48 0.785 0.215 + 0.720000 10 -273.10 32.51 301.17 -84.08 25 0.768 0.232 + 0.700000 9 -299.91 24.96 319.97 -85.92 23 0.784 0.216 + 0.700000 10 -273.10 32.86 301.29 -83.88 50 0.768 0.232 + 0.700000 11 -246.29 40.29 285.34 -82.44 14 0.751 0.249 + 0.680000 10 -273.10 32.49 301.55 -84.08 36 0.767 0.233 + 0.680000 11 -246.29 40.76 284.53 -82.14 33 0.751 0.249 + 0.680000 12 -219.48 49.52 264.38 -80.42 13 0.730 0.270 + 0.660000 10 -273.10 34.62 300.30 -83.84 20 0.763 0.237 + 0.660000 11 -246.29 40.94 284.03 -81.88 41 0.748 0.252 + 0.660000 12 -219.48 50.26 266.74 -79.85 23 0.729 0.271 + 0.640000 11 -246.29 42.37 282.92 -81.78 14 0.745 0.255 + 0.640000 12 -219.48 50.39 266.01 -79.32 44 0.724 0.276 + 0.640000 13 -192.67 59.57 250.64 -77.48 21 0.705 0.295 + 0.620000 12 -219.48 50.41 265.97 -79.69 24 0.724 0.276 + 0.620000 13 -192.67 60.23 249.64 -77.10 34 0.702 0.298 + 0.620000 14 -165.86 69.96 234.33 -75.35 22 0.683 0.317 + 0.600000 13 -192.67 59.57 249.51 -77.49 26 0.701 0.299 + 0.600000 14 -165.86 71.08 233.36 -74.94 33 0.679 0.321 + 0.600000 15 -139.05 80.80 217.56 -73.12 23 0.654 0.346 + 0.580000 14 -165.86 70.88 233.59 -75.10 25 0.677 0.323 + 0.580000 15 -139.05 80.81 218.26 -72.97 39 0.655 0.345 + 0.580000 16 -112.24 92.17 204.83 -71.21 17 0.628 0.372 + 0.560000 15 -139.05 81.20 217.74 -72.87 29 0.650 0.350 + 0.560000 16 -112.24 91.93 203.80 -71.08 28 0.629 0.371 + 0.560000 17 -85.43 103.89 191.44 -69.53 21 0.602 0.398 + 0.540000 16 -112.24 91.93 202.98 -71.23 33 0.625 0.375 + 0.540000 17 -85.43 104.41 188.72 -69.15 28 0.596 0.404 + 0.540000 18 -58.62 116.11 175.34 -68.00 17 0.570 0.430 + 0.520000 17 -85.43 105.21 188.77 -69.29 17 0.595 0.405 + 0.520000 18 -58.62 116.86 174.78 -67.62 37 0.566 0.434 + 0.520000 19 -31.81 130.31 160.50 -66.68 21 0.535 0.465 + 0.500000 18 -58.62 116.29 174.96 -68.08 12 0.568 0.432 + 0.500000 19 -31.81 129.14 161.88 -66.50 34 0.538 0.462 + 0.500000 20 -5.00 142.60 147.56 -65.82 26 0.506 0.494 + 0.480000 19 -31.81 130.10 161.71 -66.81 14 0.538 0.462 + 0.480000 20 -5.00 143.13 148.29 -65.62 29 0.508 0.492 + 0.480000 21 21.81 156.45 135.64 -65.26 23 0.476 0.524 + 0.480000 22 48.62 170.13 126.43 -65.70 10 0.449 0.551 + 0.460000 20 -5.00 142.43 147.91 -66.02 17 0.500 0.500 + 0.460000 21 21.81 157.79 135.59 -65.25 21 0.473 0.527 + 0.460000 22 48.62 170.49 124.81 -65.25 20 0.447 0.553 + 0.460000 23 75.43 186.12 112.05 -66.15 17 0.414 0.586 + 0.440000 22 48.62 170.56 123.67 -65.57 25 0.444 0.556 + 0.440000 23 75.43 185.78 111.79 -65.86 27 0.415 0.585 + 0.440000 24 102.24 201.02 99.88 -67.13 19 0.384 0.616 + 0.420000 23 75.43 185.34 112.26 -66.31 19 0.413 0.587 + 0.420000 24 102.24 200.29 100.08 -66.97 27 0.383 0.617 + 0.420000 25 129.05 216.01 89.08 -68.30 22 0.358 0.642 + 0.420000 26 155.87 230.96 78.01 -70.54 10 0.331 0.669 + 0.400000 25 129.05 215.73 89.49 -68.59 28 0.355 0.645 + 0.400000 26 155.87 231.77 77.86 -70.25 32 0.330 0.670 + 0.400000 27 182.68 247.66 67.05 -72.54 20 0.307 0.693 + 0.380000 27 182.68 247.49 67.54 -72.38 12 0.303 0.697 + 0.380000 28 209.49 263.65 57.60 -74.66 23 0.283 0.717 + 0.380000 29 236.30 280.60 47.93 -77.77 19 0.259 0.741 + 0.380000 30 263.11 301.82 37.44 -81.48 10 0.239 0.761 + 0.360000 28 209.49 263.37 57.08 -75.16 17 0.281 0.719 + 0.360000 29 236.30 281.12 47.87 -77.67 34 0.258 0.742 + 0.360000 30 263.11 297.69 38.42 -80.44 27 0.242 0.758 + 0.340000 30 263.11 297.69 38.26 -80.65 19 0.240 0.760 + 0.340000 31 289.92 314.85 29.46 -83.54 35 0.222 0.778 + 0.340000 32 316.73 333.37 20.03 -87.16 22 0.205 0.795 + 0.320000 31 289.92 314.53 29.47 -83.75 18 0.221 0.779 + 0.320000 32 316.73 333.59 20.22 -86.91 31 0.204 0.796 + 0.320000 33 343.54 350.90 12.56 -90.00 25 0.190 0.810 + 0.320000 34 370.35 368.86 3.54 -93.91 11 0.177 0.823 + 0.300000 32 316.73 334.88 19.79 -87.39 14 0.202 0.798 + 0.300000 33 343.54 350.69 12.28 -89.95 31 0.189 0.811 + 0.300000 34 370.35 369.52 4.10 -93.33 32 0.175 0.825 + 0.280000 33 343.54 351.90 11.47 -90.62 13 0.186 0.814 + 0.280000 34 370.35 370.22 4.87 -92.85 25 0.175 0.825 + 0.280000 35 397.16 388.81 -3.07 -96.04 20 0.162 0.838 + 0.280000 36 423.97 410.37 -10.41 -99.49 16 0.150 0.850 + 0.260000 35 397.16 388.39 -3.21 -96.33 24 0.160 0.840 + 0.260000 36 423.97 407.81 -9.71 -98.87 23 0.150 0.850 + 0.260000 37 450.78 429.43 -16.49 -102.02 18 0.139 0.861 + 0.260000 38 477.59 449.58 -24.02 -105.65 10 0.130 0.870 + 0.240000 35 397.16 386.98 -3.91 -97.01 11 0.160 0.840 + 0.240000 36 423.97 407.83 -9.93 -99.16 16 0.150 0.850 + 0.240000 37 450.78 428.35 -16.15 -101.64 34 0.139 0.861 + 0.240000 38 477.59 449.26 -22.66 -104.68 22 0.129 0.871 + 0.220000 36 423.97 411.94 -10.51 -99.86 11 0.148 0.852 + 0.220000 37 450.78 428.14 -16.32 -101.86 20 0.139 0.861 + 0.220000 38 477.59 449.52 -22.27 -104.27 21 0.129 0.871 + 0.220000 39 504.40 470.59 -27.78 -106.76 27 0.120 0.880 + 0.220000 40 531.21 492.45 -33.33 -109.35 10 0.113 0.887 + 0.200000 37 450.78 427.82 -17.22 -102.57 13 0.138 0.862 + 0.200000 38 477.59 449.73 -22.31 -104.29 22 0.129 0.871 + 0.200000 39 504.40 470.56 -27.48 -106.28 26 0.120 0.880 + 0.200000 40 531.21 491.98 -32.61 -108.43 20 0.112 0.888 + 0.180000 38 477.59 447.15 -22.15 -104.45 18 0.130 0.870 + 0.180000 39 504.40 469.90 -26.89 -106.00 19 0.120 0.880 + 0.180000 40 531.21 491.04 -31.85 -107.75 20 0.112 0.888 + 0.180000 41 558.02 513.16 -36.85 -109.77 15 0.104 0.896 + 0.160000 39 504.40 468.96 -27.19 -106.32 15 0.121 0.879 + 0.160000 40 531.21 492.50 -32.05 -107.73 22 0.112 0.888 + 0.160000 41 558.02 515.63 -35.90 -109.02 25 0.105 0.895 + 0.160000 42 584.83 537.65 -40.31 -110.69 14 0.098 0.902 + 0.140000 40 531.21 491.92 -32.15 -108.08 16 0.112 0.888 + 0.140000 41 558.02 513.17 -35.87 -108.90 32 0.105 0.895 + 0.140000 42 584.83 536.78 -39.65 -110.01 19 0.098 0.902 + 0.140000 43 611.64 559.49 -42.91 -110.94 14 0.093 0.907 + 0.120000 41 558.02 516.72 -36.04 -109.30 20 0.104 0.896 + 0.120000 42 584.83 537.10 -39.37 -109.81 32 0.098 0.902 + 0.120000 43 611.64 560.24 -42.39 -110.46 16 0.092 0.908 + 0.120000 44 638.45 583.26 -45.42 -111.20 13 0.087 0.913 + 0.100000 42 584.83 536.31 -39.70 -110.18 23 0.097 0.903 + 0.100000 43 611.64 560.02 -42.27 -110.32 31 0.092 0.908 + 0.100000 44 638.45 587.51 -44.60 -110.62 26 0.086 0.914 + 0.080000 43 611.64 561.00 -42.38 -110.62 18 0.091 0.909 + 0.080000 44 638.45 583.85 -44.55 -110.39 36 0.086 0.914 + 0.080000 45 665.26 609.35 -46.53 -110.30 24 0.081 0.919 + 0.060000 44 638.45 584.39 -44.61 -110.66 20 0.086 0.914 + 0.060000 45 665.26 609.51 -46.30 -110.04 30 0.080 0.920 + 0.060000 46 692.07 633.85 -47.76 -109.60 17 0.076 0.924 + 0.060000 47 718.88 658.14 -49.02 -109.26 12 0.072 0.928 + 0.040000 44 638.45 590.66 -45.52 -111.18 13 0.085 0.915 + 0.040000 45 665.26 609.83 -46.50 -110.23 31 0.080 0.920 + 0.040000 46 692.07 633.77 -47.40 -109.35 19 0.076 0.924 + 0.040000 47 718.88 660.15 -48.51 -108.39 13 0.071 0.929 + 0.020000 46 692.07 633.47 -47.74 -109.58 34 0.075 0.925 + 0.020000 47 718.88 659.72 -48.27 -108.19 33 0.071 0.929 + 0.020000 48 745.69 685.31 -48.75 -107.04 11 0.068 0.932 + 0.000000 46 692.07 635.86 -48.33 -110.22 13 0.075 0.925 + 0.000000 47 718.88 660.12 -48.33 -108.24 32 0.071 0.929 + 0.000000 48 745.69 685.98 -48.33 -106.52 28 0.067 0.933 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -514.40 -79.58 31.10 34 0.882 0.118 2.208 + 2 -487.59 -82.65 28.04 102 0.874 0.126 2.141 + 3 -460.77 -85.40 25.28 180 0.865 0.135 2.011 + 4 -433.96 -87.24 23.45 185 0.854 0.146 1.834 + 5 -407.15 -88.16 22.52 163 0.843 0.157 1.772 + 6 -380.34 -88.57 22.12 174 0.831 0.169 1.673 + 7 -353.53 -88.17 22.51 184 0.817 0.183 1.588 + 8 -326.72 -87.06 23.63 86 0.802 0.198 1.518 + 9 -299.91 -85.69 25.00 116 0.785 0.215 1.469 + 10 -273.10 -84.03 26.66 147 0.767 0.233 1.406 + 11 -246.29 -82.03 28.66 102 0.749 0.251 1.348 + 12 -219.48 -79.66 31.02 104 0.726 0.274 1.312 + 13 -192.67 -77.32 33.36 81 0.703 0.297 1.263 + 14 -165.86 -75.10 35.58 80 0.680 0.320 1.226 + 15 -139.05 -72.98 37.71 91 0.653 0.347 1.188 + 16 -112.24 -71.17 39.52 78 0.627 0.373 1.153 + 17 -85.43 -69.31 41.38 66 0.598 0.402 1.149 + 18 -58.62 -67.80 42.89 66 0.568 0.432 1.130 + 19 -31.81 -66.62 44.07 69 0.537 0.463 1.125 + 20 -5.00 -65.78 44.90 72 0.505 0.495 1.096 + 21 21.81 -65.26 45.43 44 0.475 0.525 1.082 + 22 48.62 -65.48 45.21 55 0.446 0.554 1.061 + 23 75.43 -66.08 44.61 63 0.414 0.586 1.060 + 24 102.24 -67.03 43.65 46 0.384 0.616 1.043 + 25 129.05 -68.46 42.22 50 0.356 0.644 1.039 + 26 155.87 -70.32 40.37 42 0.330 0.670 1.039 + 27 182.68 -72.48 38.20 32 0.305 0.695 1.024 + 28 209.49 -74.87 35.82 40 0.282 0.718 1.026 + 29 236.30 -77.71 32.98 53 0.259 0.741 1.019 + 30 263.11 -80.69 29.99 56 0.241 0.759 1.012 + 31 289.92 -83.61 27.08 53 0.222 0.778 1.009 + 32 316.73 -87.09 23.60 67 0.204 0.796 0.996 + 33 343.54 -90.10 20.59 69 0.189 0.811 1.001 + 34 370.35 -93.25 17.44 68 0.175 0.825 0.996 + 35 397.16 -96.36 14.33 55 0.161 0.839 0.995 + 36 423.97 -99.25 11.43 66 0.150 0.850 0.988 + 37 450.78 -101.91 8.77 85 0.139 0.861 0.982 + 38 477.59 -104.56 6.13 93 0.129 0.871 0.981 + 39 504.40 -106.37 4.31 87 0.120 0.880 0.983 + 40 531.21 -108.14 2.55 88 0.112 0.888 0.970 + 41 558.02 -109.16 1.52 92 0.105 0.895 0.975 + 42 584.83 -110.09 0.60 88 0.097 0.903 0.968 + 43 611.64 -110.53 0.16 79 0.092 0.908 0.972 + 44 638.45 -110.69 0.00 108 0.086 0.914 0.965 + 45 665.26 -110.18 0.50 85 0.080 0.920 0.970 + 46 692.07 -109.63 1.06 83 0.076 0.924 0.963 + 47 718.88 -108.38 2.31 90 0.071 0.929 0.962 + 48 745.69 -106.67 4.02 39 0.067 0.933 0.960 +# Part 1: Free energy perturbation summary: + +# Calculation for QCP Mass Perturbation, number of atoms 1 +# lambda(1) dGf sum(dGf) dGr sum(dGr) + 1.000000 0.000 0.000 -9.724 47.099 0.000 + 0.980000 9.652 9.652 -9.481 56.823 9.688 + 0.960000 9.425 19.077 -9.149 66.304 19.141 + 0.940000 9.312 28.388 -8.873 75.453 28.372 + 0.920000 8.960 37.348 -8.703 84.327 37.288 + 0.900000 8.687 46.035 -8.346 93.030 45.983 + 0.880000 8.508 54.543 -8.338 101.376 54.410 + 0.860000 8.195 62.738 -7.871 109.715 62.677 + 0.840000 8.113 70.851 -7.578 117.585 70.669 + 0.820000 7.659 78.511 -7.393 125.163 78.287 + 0.800000 7.332 85.843 -7.139 132.556 85.650 + 0.780000 7.173 93.016 -6.998 139.695 92.806 + 0.760000 6.898 99.913 -6.525 146.692 99.753 + 0.740000 6.571 106.484 -6.060 153.217 106.301 + 0.720000 6.059 112.544 -5.674 159.277 112.361 + 0.700000 5.761 118.305 -5.353 164.951 118.079 + 0.680000 5.443 123.748 -5.040 170.304 123.477 + 0.660000 5.065 128.813 -4.662 175.345 128.529 + 0.640000 4.763 133.575 -4.046 180.006 133.241 + 0.620000 4.223 137.798 -3.548 184.052 137.376 + 0.600000 3.660 141.458 -3.047 187.600 140.980 + 0.580000 3.167 144.625 -2.512 190.647 144.087 + 0.560000 2.687 147.312 -1.947 193.159 146.686 + 0.540000 2.092 149.404 -1.589 195.106 148.706 + 0.520000 1.390 150.794 -0.953 196.695 150.195 + 0.500000 0.961 151.754 -0.374 197.647 151.151 + 0.480000 0.347 152.101 0.445 198.021 151.512 + 0.460000 -0.466 151.635 1.232 197.576 151.056 + 0.440000 -1.289 150.346 1.999 196.345 149.796 + 0.420000 -1.929 148.418 2.913 194.346 147.832 + 0.400000 -2.850 145.568 3.455 191.433 144.951 + 0.380000 -3.355 142.213 4.682 187.978 141.546 + 0.360000 -4.790 137.424 5.481 183.296 136.810 + 0.340000 -5.090 132.334 6.246 177.815 131.525 + 0.320000 -5.988 126.346 6.865 171.569 125.408 + 0.300000 -6.749 119.597 7.308 164.703 118.601 + 0.280000 -7.261 112.336 7.981 157.395 111.316 + 0.260000 -8.153 104.183 8.629 149.414 103.249 + 0.240000 -8.985 95.198 9.283 140.785 94.442 + 0.220000 -9.243 85.955 9.439 131.503 85.179 + 0.200000 -9.918 76.037 9.812 122.064 75.501 + 0.180000 -10.215 65.822 10.360 112.252 65.488 + 0.160000 -10.802 55.021 10.955 101.892 54.907 + 0.140000 -11.215 43.806 11.511 90.938 43.822 + 0.120000 -11.630 32.176 12.061 79.427 32.252 + 0.100000 -12.137 20.039 12.570 67.366 20.153 + 0.080000 -12.472 7.567 13.022 54.796 7.632 + 0.060000 -13.023 -5.456 13.355 41.774 -5.390 + 0.040000 -13.657 -19.113 14.002 28.419 -18.897 + 0.020000 -13.993 -33.106 14.417 14.417 -32.894 + 0.000000 -14.407 -47.513 0.000 0.000 -47.306 + +# Min energy-gap is: -531.49 +# Max energy-gap is: 791.27 + + + +# Part 2: Reaction free energy summary: +# Lambda(1) bin Energy gap dGa dGb dGg # pts c1**2 c2**2 + 1.000000 1 -518.52 0.00 507.56 -78.92 21 0.884 0.116 + 1.000000 2 -492.58 0.00 481.71 -81.88 38 0.876 0.124 + 1.000000 3 -466.65 0.00 455.75 -85.12 25 0.868 0.132 + 0.980000 1 -518.52 -0.64 508.44 -79.39 11 0.883 0.117 + 0.980000 2 -492.58 -0.12 482.19 -82.08 32 0.875 0.125 + 0.980000 3 -466.65 0.35 456.09 -84.91 38 0.867 0.133 + 0.960000 2 -492.58 -0.36 481.13 -82.52 28 0.874 0.126 + 0.960000 3 -466.65 0.40 456.79 -84.47 46 0.867 0.133 + 0.960000 4 -440.71 1.31 435.37 -86.79 14 0.858 0.142 + 0.940000 3 -466.65 0.30 456.46 -84.59 40 0.866 0.134 + 0.940000 4 -440.71 1.80 432.53 -86.58 39 0.857 0.143 + 0.920000 3 -466.65 0.09 455.99 -85.05 21 0.865 0.135 + 0.920000 4 -440.71 1.81 432.92 -86.38 41 0.857 0.143 + 0.920000 5 -414.77 3.53 414.59 -87.68 26 0.849 0.151 + 0.900000 4 -440.71 1.72 432.88 -86.49 45 0.856 0.144 + 0.900000 5 -414.77 3.96 409.52 -87.64 34 0.847 0.153 + 0.880000 4 -440.71 1.91 432.45 -86.86 18 0.854 0.146 + 0.880000 5 -414.77 4.04 411.50 -87.44 47 0.847 0.153 + 0.880000 6 -388.84 6.77 388.73 -88.29 24 0.837 0.163 + 0.860000 4 -440.71 1.11 432.52 -87.25 17 0.855 0.145 + 0.860000 5 -414.77 3.97 410.02 -87.49 44 0.846 0.154 + 0.860000 6 -388.84 7.24 389.94 -87.89 24 0.836 0.164 + 0.840000 5 -414.77 3.66 410.18 -87.74 19 0.845 0.155 + 0.840000 6 -388.84 7.52 388.90 -87.75 44 0.835 0.165 + 0.840000 7 -362.90 11.44 373.73 -87.99 24 0.824 0.176 + 0.820000 6 -388.84 7.58 388.17 -87.88 41 0.833 0.167 + 0.820000 7 -362.90 12.10 367.90 -87.70 28 0.822 0.178 + 0.820000 8 -336.97 16.21 353.21 -87.77 15 0.811 0.189 + 0.800000 6 -388.84 7.65 388.25 -88.17 24 0.832 0.168 + 0.800000 7 -362.90 12.43 368.38 -87.56 46 0.821 0.179 + 0.800000 8 -336.97 16.76 347.00 -87.24 16 0.810 0.190 + 0.780000 7 -362.90 11.80 368.04 -87.66 32 0.820 0.180 + 0.780000 8 -336.97 17.04 347.67 -86.87 42 0.808 0.192 + 0.760000 7 -362.90 11.08 368.23 -88.10 28 0.821 0.179 + 0.760000 8 -336.97 17.25 348.19 -86.68 30 0.807 0.193 + 0.760000 9 -311.03 23.55 328.80 -85.58 18 0.792 0.208 + 0.740000 8 -336.97 16.47 347.99 -87.08 27 0.808 0.192 + 0.740000 9 -311.03 23.48 328.94 -85.36 26 0.792 0.208 + 0.740000 10 -285.09 29.89 312.00 -84.24 22 0.777 0.223 + 0.720000 9 -311.03 24.02 329.52 -85.28 34 0.790 0.210 + 0.720000 10 -285.09 30.60 310.79 -83.93 32 0.777 0.223 + 0.720000 11 -259.16 37.65 291.39 -82.69 14 0.759 0.241 + 0.700000 9 -311.03 22.84 328.13 -85.96 12 0.790 0.210 + 0.700000 10 -285.09 30.35 309.85 -83.84 48 0.774 0.226 + 0.700000 11 -259.16 37.68 294.32 -82.28 24 0.760 0.240 + 0.680000 10 -285.09 30.58 310.34 -84.07 27 0.773 0.227 + 0.680000 11 -259.16 37.89 293.50 -82.03 41 0.757 0.243 + 0.680000 12 -233.22 46.91 276.51 -80.10 17 0.737 0.263 + 0.660000 11 -259.16 37.99 293.34 -82.17 38 0.756 0.244 + 0.660000 12 -233.22 46.35 277.44 -79.97 34 0.738 0.262 + 0.640000 12 -233.22 46.66 275.73 -79.86 23 0.736 0.264 + 0.640000 13 -207.28 55.39 259.72 -77.76 42 0.719 0.281 + 0.640000 14 -181.35 64.64 244.21 -75.98 10 0.698 0.302 + 0.620000 12 -233.22 47.59 275.56 -80.05 12 0.734 0.266 + 0.620000 13 -207.28 55.75 259.79 -77.68 25 0.717 0.283 + 0.620000 14 -181.35 65.46 243.64 -75.43 40 0.694 0.306 + 0.600000 13 -207.28 56.04 260.27 -77.91 12 0.713 0.287 + 0.600000 14 -181.35 65.50 243.78 -75.39 31 0.692 0.308 + 0.600000 15 -155.41 75.10 228.14 -73.37 29 0.670 0.330 + 0.600000 16 -129.47 85.54 214.54 -71.79 16 0.647 0.353 + 0.580000 14 -181.35 65.31 243.10 -75.69 12 0.689 0.311 + 0.580000 15 -155.41 75.02 228.41 -73.33 35 0.668 0.332 + 0.580000 16 -129.47 85.66 213.33 -71.41 28 0.646 0.354 + 0.580000 17 -103.54 96.80 200.19 -69.98 12 0.621 0.379 + 0.560000 15 -155.41 75.90 228.02 -73.56 10 0.666 0.334 + 0.560000 16 -129.47 85.84 214.64 -71.37 38 0.644 0.356 + 0.560000 17 -103.54 97.37 198.94 -69.33 25 0.615 0.385 + 0.560000 18 -77.60 107.93 185.19 -68.33 12 0.594 0.406 + 0.540000 16 -129.47 90.00 212.79 -70.98 12 0.635 0.365 + 0.540000 17 -103.54 97.31 199.62 -69.53 32 0.616 0.384 + 0.540000 18 -77.60 109.27 185.61 -67.67 26 0.586 0.414 + 0.540000 19 -51.66 121.38 173.01 -66.82 11 0.560 0.440 + 0.520000 18 -77.60 108.20 185.27 -67.88 24 0.586 0.414 + 0.520000 19 -51.66 121.86 173.51 -66.42 29 0.561 0.439 + 0.520000 20 -25.73 132.92 160.68 -65.74 19 0.533 0.467 + 0.500000 18 -77.60 108.44 184.92 -68.51 13 0.585 0.415 + 0.500000 19 -51.66 121.36 172.44 -66.23 15 0.553 0.447 + 0.500000 20 -25.73 133.34 160.13 -65.34 30 0.531 0.469 + 0.500000 21 0.21 146.66 146.54 -64.88 25 0.500 0.500 + 0.480000 20 -25.73 133.14 159.14 -65.47 17 0.527 0.473 + 0.480000 21 0.21 146.36 147.20 -64.57 27 0.501 0.499 + 0.480000 22 26.14 160.19 134.74 -64.40 21 0.470 0.530 + 0.460000 21 0.21 146.30 147.45 -64.88 16 0.496 0.504 + 0.460000 22 26.14 160.84 134.41 -64.32 26 0.468 0.532 + 0.460000 23 52.08 175.68 123.52 -64.43 15 0.441 0.559 + 0.460000 24 78.02 188.65 110.69 -65.45 18 0.411 0.589 + 0.440000 23 52.08 174.45 123.14 -64.67 24 0.441 0.559 + 0.440000 24 78.02 188.09 112.30 -65.01 25 0.414 0.586 + 0.440000 25 103.95 202.57 100.63 -66.27 19 0.384 0.616 + 0.420000 24 78.02 187.33 111.61 -65.46 20 0.410 0.590 + 0.420000 25 103.95 203.33 100.56 -66.15 25 0.381 0.619 + 0.420000 26 129.89 217.16 90.03 -67.42 21 0.358 0.642 + 0.420000 27 155.83 231.76 78.18 -69.75 11 0.331 0.669 + 0.400000 26 129.89 217.72 89.96 -67.80 27 0.354 0.646 + 0.400000 27 155.83 233.19 79.13 -69.35 30 0.330 0.670 + 0.400000 28 181.76 248.16 69.77 -71.37 20 0.309 0.691 + 0.380000 28 181.76 249.22 68.58 -71.49 10 0.303 0.697 + 0.380000 29 207.70 263.83 59.30 -73.56 22 0.285 0.715 + 0.380000 30 233.64 280.70 49.43 -76.68 19 0.262 0.738 + 0.380000 31 259.57 295.71 39.62 -79.95 11 0.243 0.757 + 0.360000 29 207.70 264.14 59.34 -74.01 14 0.284 0.716 + 0.360000 30 233.64 279.92 49.57 -76.65 33 0.260 0.740 + 0.360000 31 259.57 296.28 40.91 -79.22 30 0.244 0.756 + 0.360000 32 285.51 314.50 30.70 -82.80 10 0.226 0.774 + 0.340000 31 259.57 296.11 40.14 -79.47 17 0.242 0.758 + 0.340000 32 285.51 314.16 31.79 -82.16 31 0.225 0.775 + 0.340000 33 311.45 330.02 23.16 -85.50 26 0.209 0.791 + 0.320000 32 285.51 315.66 31.46 -82.63 15 0.223 0.777 + 0.320000 33 311.45 331.19 23.04 -85.36 27 0.207 0.793 + 0.320000 34 337.38 348.53 15.02 -88.45 27 0.193 0.807 + 0.320000 35 363.32 365.60 7.23 -91.73 15 0.180 0.820 + 0.300000 33 311.45 330.70 22.16 -86.06 11 0.206 0.794 + 0.300000 34 337.38 348.60 15.02 -88.51 28 0.192 0.808 + 0.300000 35 363.32 365.68 7.35 -91.54 31 0.178 0.822 + 0.300000 36 389.25 384.65 -0.13 -94.72 17 0.167 0.833 + 0.280000 35 363.32 365.54 7.63 -91.41 26 0.178 0.822 + 0.280000 36 389.25 384.58 0.34 -94.30 23 0.165 0.835 + 0.280000 37 415.19 403.38 -7.26 -97.68 14 0.153 0.847 + 0.280000 38 441.13 421.15 -12.55 -100.30 13 0.144 0.856 + 0.260000 36 389.25 388.72 -0.01 -94.58 10 0.164 0.836 + 0.260000 37 415.19 402.92 -6.48 -97.05 30 0.154 0.846 + 0.260000 38 441.13 421.58 -13.53 -100.27 19 0.143 0.857 + 0.260000 39 467.06 441.17 -20.14 -103.41 15 0.133 0.867 + 0.240000 37 415.19 403.79 -6.37 -97.32 13 0.154 0.846 + 0.240000 38 441.13 421.94 -13.23 -100.07 30 0.142 0.858 + 0.240000 39 467.06 441.09 -18.45 -102.32 22 0.134 0.866 + 0.240000 40 493.00 460.81 -24.58 -104.99 15 0.126 0.874 + 0.220000 38 441.13 423.35 -13.36 -100.30 16 0.143 0.857 + 0.220000 39 467.06 442.28 -18.91 -102.41 19 0.133 0.867 + 0.220000 40 493.00 461.98 -24.75 -104.92 23 0.124 0.876 + 0.220000 41 518.94 481.04 -30.02 -107.29 22 0.117 0.883 + 0.200000 39 467.06 441.07 -19.15 -102.71 19 0.133 0.867 + 0.200000 40 493.00 462.08 -24.44 -104.63 24 0.124 0.876 + 0.200000 41 518.94 482.74 -29.79 -106.79 24 0.116 0.884 + 0.200000 42 544.87 502.95 -34.13 -108.76 13 0.109 0.891 + 0.180000 39 467.06 439.99 -19.28 -103.20 16 0.133 0.867 + 0.180000 40 493.00 462.27 -24.44 -104.66 18 0.124 0.876 + 0.180000 41 518.94 483.50 -28.73 -106.15 18 0.116 0.884 + 0.180000 42 544.87 503.47 -33.16 -107.84 17 0.109 0.891 + 0.180000 43 570.81 524.41 -37.67 -109.76 13 0.102 0.898 + 0.160000 40 493.00 459.88 -24.79 -105.31 16 0.124 0.876 + 0.160000 41 518.94 481.85 -29.23 -106.47 15 0.115 0.885 + 0.160000 42 544.87 505.24 -33.53 -107.79 26 0.107 0.893 + 0.160000 43 570.81 525.67 -37.04 -109.01 15 0.102 0.898 + 0.160000 44 596.75 547.23 -40.69 -110.39 11 0.096 0.904 + 0.140000 41 518.94 481.69 -29.78 -107.08 10 0.115 0.885 + 0.140000 42 544.87 504.53 -33.02 -107.76 25 0.108 0.892 + 0.140000 43 570.81 526.21 -36.61 -108.64 25 0.102 0.898 + 0.140000 44 596.75 547.88 -40.40 -109.81 22 0.095 0.905 + 0.120000 43 570.81 526.04 -36.66 -108.76 27 0.102 0.898 + 0.120000 44 596.75 547.49 -39.50 -109.29 26 0.096 0.904 + 0.120000 45 622.68 570.41 -43.04 -110.11 19 0.089 0.911 + 0.100000 44 596.75 549.52 -39.88 -109.51 31 0.095 0.905 + 0.100000 45 622.68 571.09 -42.48 -109.72 25 0.089 0.911 + 0.100000 46 648.62 593.90 -44.49 -109.97 22 0.085 0.915 + 0.080000 44 596.75 548.86 -40.65 -110.03 10 0.094 0.906 + 0.080000 45 622.68 570.90 -42.58 -109.76 24 0.089 0.911 + 0.080000 46 648.62 594.02 -44.53 -109.62 35 0.084 0.916 + 0.080000 47 674.56 621.67 -46.54 -109.57 16 0.079 0.921 + 0.060000 45 622.68 573.05 -43.13 -110.26 12 0.088 0.912 + 0.060000 46 648.62 594.60 -44.61 -109.65 28 0.084 0.916 + 0.060000 47 674.56 619.01 -46.02 -109.10 24 0.079 0.921 + 0.060000 48 700.49 644.83 -47.64 -108.65 18 0.074 0.926 + 0.040000 46 648.62 593.41 -44.94 -110.20 20 0.084 0.916 + 0.040000 47 674.56 621.22 -45.93 -109.17 32 0.079 0.921 + 0.040000 48 700.49 644.24 -46.97 -108.24 17 0.075 0.925 + 0.040000 49 726.43 673.71 -48.08 -107.29 14 0.070 0.930 + 0.020000 47 674.56 619.48 -46.46 -109.60 11 0.078 0.922 + 0.020000 48 700.49 643.98 -46.87 -108.37 36 0.075 0.925 + 0.020000 49 726.43 668.49 -47.39 -107.00 33 0.071 0.929 + 0.000000 48 700.49 644.80 -47.31 -108.63 17 0.074 0.926 + 0.000000 49 726.43 669.46 -47.31 -106.94 37 0.070 0.930 + 0.000000 50 752.37 696.35 -47.31 -105.20 20 0.067 0.933 + 0.000000 51 778.30 721.50 -47.31 -103.44 10 0.063 0.937 + + +# Part 3: Bin-averaged summary: +# bin energy gap pts + 1 -518.52 -79.08 30.83 32 0.883 0.117 2.223 + 2 -492.58 -82.13 27.78 98 0.875 0.125 2.142 + 3 -466.65 -84.77 25.14 170 0.867 0.133 2.020 + 4 -440.71 -86.62 23.28 174 0.856 0.144 1.858 + 5 -414.77 -87.57 22.34 170 0.846 0.154 1.777 + 6 -388.84 -87.95 21.95 157 0.835 0.165 1.698 + 7 -362.90 -87.76 22.14 158 0.821 0.179 1.601 + 8 -336.97 -87.02 22.89 130 0.808 0.192 1.542 + 9 -311.03 -85.45 24.45 90 0.791 0.209 1.479 + 10 -285.09 -83.98 25.93 129 0.775 0.225 1.427 + 11 -259.16 -82.20 27.70 117 0.758 0.242 1.372 + 12 -233.22 -79.98 29.93 86 0.737 0.263 1.321 + 13 -207.28 -77.76 32.15 79 0.717 0.283 1.299 + 14 -181.35 -75.51 34.39 93 0.693 0.307 1.242 + 15 -155.41 -73.37 36.53 74 0.668 0.332 1.203 + 16 -129.47 -71.40 38.50 94 0.644 0.356 1.175 + 17 -103.54 -69.53 40.37 69 0.617 0.383 1.148 + 18 -77.60 -67.99 41.92 75 0.587 0.413 1.155 + 19 -51.66 -66.45 43.46 55 0.559 0.441 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ex_full_200_dG_lambda ex_full_221_dG* ex_full_221_dG0 ex_full_221_dG_lambda ex_full_49_dG* ex_full_49_dG0 ex_full_49_dG_lambda ex_full_49_200_221_dG* ex_full_49_200_221_dG0 ex_full_49_200_221_dG_lambda ex_vdw_49_200_221_dG* ex_vdw_49_200_221_dG0 ex_vdw_49_200_221_dG_lambda + 1/qfep.out 12.21 -6.44 -10.20 None None None None None None None None None None None None None None None None None None None None None None None None + 2/qfep.out 23.98 -21.98 -46.71 23.31 -22.12 -48.33 23.60 -21.95 -47.31 10.64 -47.71 -83.24 25.82 -15.95 -38.98 9.77 -52.08 -88.85 23.28 -23.45 -48.75 10.69 -47.67 -83.16 24.04 -21.94 -46.63 + +----------------------------------- SUMMARY ----------------------------------- +# Analysed with: QTools/q_analysefeps.py (0.5.5) +# Work dir: /home/mpurg/bin/qtools_ci/tests/Qpyl/data/qanalyse +# Date: Sun May 21 22:54:46 2017 +# CMDline: /home/mpurg/bin/qtools_ci/qscripts-cli/q_analysefeps.py 1 2 + + +----- Statistics ----- + +# Mean Std.dev Median Std.error N +dG* 18.09 8.32 18.09 5.89 2 +dG0 -14.21 10.99 -14.21 7.77 2 +dG_lambda -28.46 25.81 -28.46 18.25 2 + +# QCP Mean Std.dev Median Std.error N +dG* 23.31 nan 23.31 nan 1 +dG0 -22.12 nan -22.12 nan 1 +dG_lambda -48.33 nan -48.33 nan 1 + +# QCP_mass Mean Std.dev Median Std.error N +dG* 23.60 nan 23.60 nan 1 +dG0 -21.95 nan -21.95 nan 1 +dG_lambda -47.31 nan -47.31 nan 1 + +# ex_el_49_200_221 Mean Std.dev Median Std.error N +dG* 10.64 nan 10.64 nan 1 +dG0 -47.71 nan -47.71 nan 1 +dG_lambda -83.24 nan -83.24 nan 1 + +# ex_full_200 Mean Std.dev Median Std.error N +dG* 25.82 nan 25.82 nan 1 +dG0 -15.95 nan -15.95 nan 1 +dG_lambda -38.98 nan -38.98 nan 1 + +# ex_full_221 Mean Std.dev Median Std.error N +dG* 9.77 nan 9.77 nan 1 +dG0 -52.08 nan -52.08 nan 1 +dG_lambda -88.85 nan -88.85 nan 1 + +# ex_full_49 Mean Std.dev Median Std.error N +dG* 23.28 nan 23.28 nan 1 +dG0 -23.45 nan -23.45 nan 1 +dG_lambda -48.75 nan -48.75 nan 1 + +# ex_full_49_200_221 Mean Std.dev Median Std.error N +dG* 10.69 nan 10.69 nan 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0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 + +[angle_restraints] +1 5 3 180.0 3.0 2 + +[wall_restraints] +1 2 10 5 0 0 0 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/genfeps.proc b/tests/Qpyl/data/qgeninp/genfep.1/genfeps.proc new file mode 100644 index 0000000..63011a7 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/genfeps.proc @@ -0,0 +1,54 @@ +####################################################### +{SCRIPT_VARS} +####################################################### +SEQ_REST1 $1.C1$ $1.H6$ 0.1 0 0 +SEQ_REST2 $1.Br11$ $2.Cl1$ 0.1 0 0 +DIST_REST1 $1.C1$ $1.Br11$ 0.0 3.5 3.0 2 # C-Br (leaving group) +DIST_REST2 $1.C1$ $2.Cl1$ 0.0 3.5 3.0 1 # C-Cl (nucleophile) + +####################################################### +{GENERAL} +####################################################### +[MD] +stepsize 1 +temperature 300 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +trajectory 10000 +temperature 1000 + +[sequence_restraints] +SEQ_REST1 +SEQ_REST2 + +[distance_restraints] +DIST_REST1 +DIST_REST2 + +####################################################### +{STEPS_EQUIL} +####################################################### + +[MD] +steps 10000 +initial_temperature 10 +temperature 10 +random_seed 457 +______________________________________________________ +[MD] +steps 50000 + +####################################################### +{FEP} +####################################################### +[MD] +steps 10000 + +[intervals] +energy 10 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/probr_cl.fep b/tests/Qpyl/data/qgeninp/genfep.1/probr_cl.fep new file mode 100644 index 0000000..9fef15c --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/probr_cl.fep @@ -0,0 +1,133 @@ + + + + + + +[FEP] +states 2 + +[atoms] + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 11 +8 12 + +[atom_types] + +prb_C1 944.518 22.0296 91.0 2.5 667.8751 15.5773 12.011 +prc_C1 944.518 22.0296 91.0 2.5 667.8751 15.5773 12.011 +prb_H2 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H2 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_H3 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H3 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_C4 944.518 22.0296 1 2.5 667.8751 15.5773 12.011 +prc_C4 944.518 22.0296 1 2.5 667.8751 15.5773 12.011 +prb_H5 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H5 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_H6 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H6 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_Br11 2393.6231 57.2885 90.0 2.5 1692.5471 40.5091 79.904 +br-_Br1 5863.3456 59.3128 90.0 2.5 4146.0114 41.9405 79.904 +cl-_Cl1 5099.0001 59.1621 90.0 2.5 3605.5375 41.8339 35.453 +prc_Cl11 1692.2485 43.0554 90.0 2.5 1196.6004 30.4448 35.453 + +[change_atoms] + +1 prb_C1 prc_C1 +2 prb_H2 prc_H2 +3 prb_H3 prc_H3 +4 prb_C4 prc_C4 +5 prb_H5 prc_H5 +6 prb_H6 prc_H6 +7 prb_Br11 br-_Br1 +8 cl-_Cl1 prc_Cl11 + +[change_charges] + +1 -0.3022 -0.1984 +2 0.1441 0.1206 +3 0.1441 0.1206 +4 0.2129 0.2158 +5 -0.0082 -0.0108 +6 -0.0082 -0.0108 +7 -0.1825 -1.0 +8 -1.0 -0.237 + +[soft_pairs] + 1 7 + 1 8 + +[off_diagonals] + + + + + + + +1 2 1 7 0 0 +1 2 1 8 0 0 + +[bond_types] + + + + +1 66.0 1.58 1.94 +2 78.0 1.51 1.80 + +[change_bonds] + +1 11 1 0 +1 12 0 2 + +[angle_types] + +1 138.0 109.8 +2 102.0 107.6 +3 102.0 107.6 +4 138.0 109.8 +5 102.0 107.6 +6 102.0 107.6 + +[change_angles] + +4 1 11 1 0 +2 1 11 2 0 +3 1 11 3 0 +4 1 12 0 4 +2 1 12 0 5 +3 1 12 0 6 + +[torsion_types] + +1 0.2 3.0 0.0 +2 0.2 3.0 0.0 +3 0.2 3.0 0.0 +4 0.2 3.0 0.0 +5 0.2 3.0 0.0 +6 0.2 3.0 0.0 + +[change_torsions] + +7 4 1 11 1 0 +5 4 1 11 2 0 +6 4 1 11 3 0 +7 4 1 12 0 4 +5 4 1 12 0 5 +6 4 1 12 0 6 + +[improper_types] + + +[change_impropers] + + + + diff --git a/tests/Qpyl/data/qgeninp/genfep.1/probr_cl.top b/tests/Qpyl/data/qgeninp/genfep.1/probr_cl.top new file mode 100644 index 0000000..b9b3027 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/probr_cl.top @@ -0,0 +1,167 @@ +Q topology file +TITLE probr_cl.top +DATE 20150225 +VERSION 5.06 +LIB_FILES ./0-ff/qoplsaa.lib;./0-ff/prb.lib;./0-ff/cl-.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE ./0-ff/qoplsaa_prb_cl-.prm +END of header + 12 12 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 1.386 0.000 2.135 1.367 -0.083 3.219 + 2.024 -0.779 1.719 0.000 0.000 1.526 + -0.567 0.853 1.913 -0.484 -0.910 1.901 + 0.000 0.000 0.000 0.471 0.906 -0.392 + 0.552 -0.864 -0.386 -1.020 -0.048 -0.389 + 2.332 1.688 1.763 0.731 -3.065 3.690 + 12 = No. of integer atom codes. iac's: + 50 51 52 53 54 55 56 57 58 59 60 49 + 10 10 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 3 1 1 4 2 1 11 3 4 5 1 + 4 6 1 4 7 2 7 8 1 7 9 1 7 10 1 + 3 = No. of bond codes. Parameters: + 1 680.000 1.0900 + 2 536.000 1.5290 + 3 490.000 1.7810 + 18 18 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 3 1 2 1 4 2 2 1 11 3 + 3 1 4 2 3 1 11 3 4 1 11 4 + 1 4 5 2 1 4 6 2 1 4 7 5 + 5 4 6 1 5 4 7 2 6 4 7 2 + 4 7 8 2 4 7 9 2 4 7 10 2 + 8 7 9 1 8 7 10 1 9 7 10 1 + 5 = No. of angle codes. Parameters: + 1 66.000 107.800 0.000 0.00000 + 2 75.000 110.700 0.000 0.00000 + 3 102.000 107.600 0.000 0.00000 + 4 138.000 109.800 0.000 0.00000 + 5 116.700 112.700 0.000 0.00000 + 18 18 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 2 1 4 5 1 2 1 4 6 1 + 2 1 4 7 1 3 1 4 5 1 + 3 1 4 6 1 3 1 4 7 1 + 11 1 4 5 2 11 1 4 6 2 + 11 1 4 7 2 1 4 7 8 1 + 1 4 7 9 1 1 4 7 10 1 + 5 4 7 8 1 5 4 7 9 1 + 5 4 7 10 1 6 4 7 8 1 + 6 4 7 9 1 6 4 7 10 1 + 2 = No. of torsion codes. Parameters: + 1 0.150 3.000 0.000 1 + 2 0.200 3.000 0.000 1 + 0 0 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 0 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 12 = No. of atomic charges +-0.3022 0.1441 0.1441 0.2129 -0.0082 -0.0082 -0.2028 0.0676 0.0676 0.0676 +-0.1825 -1.0000 + 3 3 1 = No. of charge groups, no of solvent cgps, switch atoms flag. nat_cgp, iswitch / atom list: + 7 1 + 1 2 3 4 5 6 11 + 4 7 + 7 8 9 10 + 1 12 + 12 + 60 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 22.980 35.453 12.011 + 1.008 1.008 12.011 1.008 1.008 12.011 1.008 1.008 1.008 79.904 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 96.00 143.70 + 5099.00 944.52 84.57 84.57 944.52 84.57 84.57 944.52 + 84.57 84.57 84.57 2393.62 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 32.00 3.89 + 59.16 22.03 5.41 5.41 22.03 5.41 5.41 22.03 + 5.41 5.41 5.41 57.29 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 96.00 143.70 + 5099.00 944.52 84.57 84.57 944.52 84.57 84.57 944.52 + 84.57 84.57 84.57 2393.62 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 32.00 3.89 + 59.16 22.03 5.41 5.41 22.03 5.41 5.41 22.03 + 5.41 5.41 5.41 57.29 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 67.88 101.61 + 3605.54 667.88 59.80 59.80 667.88 59.80 59.80 667.88 + 59.80 59.80 59.80 1692.55 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 22.63 2.75 + 41.83 15.58 3.83 3.83 15.58 3.83 3.83 15.58 + 3.83 3.83 3.83 40.51 + 0 = No. of type-2 vdW interactions. pairs: + 18 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +00000011100000000000000000011100000000000000000000011100000000000000000000000000 +00000000000000000000001111000000000000000000001111000000000000000000000001000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000000000000000000000000000000000 + 0 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 28 = No. of exclusions. exclusion list (range=max_nbr_range): +11111100010000000000000001100000010000000000000000100000010000000000000000011111 +11000000000000000000110000000000000000000000010000000000000000000000001110000000 +00000000000000011000000000000000000000001000000000000000000000000000000000000000 +000000000000000000000000000000000000000000000000000000000000 + 0 = No. of long exclusions (>max_nbr_range). pairlist: + 2 = No. of residues. start atoms: + 1 12 +Sequence: +PRB CL- + 2 = No. of separate molecules. start atoms: + 1 12 + 60 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ SOD +cl-_Cl1 prb_C1 prb_H2 prb_H3 prb_C4 prb_H5 prb_H6 prb_C7 +prb_H8 prb_H9 prb_H10 prb_Br11 + 60 = No. of SYBYL atom types: + + + + + + 2 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 0.000 = Exclusion, solvent radii + 1.386 0.000 2.135 = Solute centre + 1.386 0.000 2.135 = Solvent centre + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFF diff --git a/tests/Qpyl/data/qgeninp/genfep.1/probr_cl_start.pdb b/tests/Qpyl/data/qgeninp/genfep.1/probr_cl_start.pdb new file mode 100644 index 0000000..d66805d --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/probr_cl_start.pdb @@ -0,0 +1,13 @@ +ATOM 1 C1 PRB 1 1.386 0.000 2.135 +ATOM 2 H2 PRB 1 1.367 -0.083 3.219 +ATOM 3 H3 PRB 1 2.024 -0.779 1.719 +ATOM 4 C4 PRB 1 0.000 0.000 1.526 +ATOM 5 H5 PRB 1 -0.567 0.853 1.913 +ATOM 6 H6 PRB 1 -0.484 -0.910 1.901 +ATOM 7 C7 PRB 1 0.000 0.000 0.000 +ATOM 8 H8 PRB 1 0.471 0.906 -0.392 +ATOM 9 H9 PRB 1 0.552 -0.864 -0.386 +ATOM 10 H10 PRB 1 -1.020 -0.048 -0.389 +ATOM 11 Br11PRB 1 2.332 1.688 1.763 +TER PRB 1 +ATOM 12 Cl1 CL- 2 0.731 -3.065 3.690 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/relax_003.inp b/tests/Qpyl/data/qgeninp/genfep.1/relax_003.inp new file mode 100644 index 0000000..e903e10 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/relax_003.inp @@ -0,0 +1,36 @@ +# Generated with QTools, version 0.5.3 +# +# +# +[md] +steps 100000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 5000 +temperature 1000 +trajectory 5000 + +[files] +topology probr_cl.top +restart relax_002.re +final relax_003.re +trajectory relax_003.dcd +fep probr_cl.fep + +[lambdas] +1.00 0.00 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/relax_003.re b/tests/Qpyl/data/qgeninp/genfep.1/relax_003.re new file mode 100644 index 0000000000000000000000000000000000000000..d31c15a578d1d40fe8ed3feaac7f59d787621357 GIT binary patch literal 612 zcmV-q0-OB=0002T`v3m~0000a0RR9b0001`qflMuzuv#h9iPF!1^~cU9(I;CuMt33 zl!o}?(Z;{#F&E52cnH8#Tjsa5l@UOV3?VlPsMbG(wy;g#qW8Z|!9a(hrV~JuCE%bL zV&=bSDjXJ;GWWmQRQIH<@drTnY}9o*ZTY{bvhPzd{r$fs8kz7Mf&@UnIl)RGaK1n2 zYfiJzYW%FK{7bu%~+{NVnXZpYYuV$*N zh}}Oy!o3U%Tns=Jp>2zZv$;Q~n25BYp5Q+Z?tNB%G4r z+0M_G(!{@D;l*DB_`|=7t*wBB!A-m@ /dev/null + then + echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (${step}.log) for more info." + exit 1 + fi +done diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/cont_relax_003.re b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/cont_relax_003.re new file mode 100644 index 0000000000000000000000000000000000000000..6730ccdd09d7eeb959e37603118a51b5a298f84b GIT binary patch literal 606 zcmV-k0-^l`0002T`v3m~0000a0RR9b0001`qflMuzuv#h9iPF!1^~cU9(I;CuMt33 zl!o}?(Z;{#F&E52cnH8#Tjsa5l@UOV3?VlPsMbG(wy;g#qW8Z|!9a(hrV~JuCE%bL zV&=bSDjXJ;GWWmQRQIH<@drTnY}9o*ZTY{bvhPzd{r$fs8kz7Mf&@UnIl)RGaK1n2 zYfiJzYW%FK{7bu%~+{NVnXZpYYuV$*N zh}}Oy!o3U%Tns=Jp>2zZv$;Q~n25BYp5Q+Z?tNBKpv@>pc1J7z|^z~Y`1UKi-`Y{W$5vKONq)FB;6(zpLnIFY*`HKcSm}c2_FPzip@p s7X>iGKhM;Yh1d|szlj3XzS@4Wzx67S5Dr4%zo++T9fmW=KO_MF001a0nE(I) literal 0 HcmV?d00001 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/cont_relax_003.re.rest b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/cont_relax_003.re.rest new file mode 100644 index 0000000000000000000000000000000000000000..6730ccdd09d7eeb959e37603118a51b5a298f84b GIT binary patch literal 606 zcmV-k0-^l`0002T`v3m~0000a0RR9b0001`qflMuzuv#h9iPF!1^~cU9(I;CuMt33 zl!o}?(Z;{#F&E52cnH8#Tjsa5l@UOV3?VlPsMbG(wy;g#qW8Z|!9a(hrV~JuCE%bL zV&=bSDjXJ;GWWmQRQIH<@drTnY}9o*ZTY{bvhPzd{r$fs8kz7Mf&@UnIl)RGaK1n2 zYfiJzYW%FK{7bu%~+{NVnXZpYYuV$*N zh}}Oy!o3U%Tns=Jp>2zZv$;Q~n25BYp5Q+Z?tNBKpv@>pc1J7z|^z~Y`1UKi-`Y{W$5vKONq)FB;6(zpLnIFY*`HKcSm}c2_FPzip@p s7X>iGKhM;Yh1d|szlj3XzS@4Wzx67S5Dr4%zo++T9fmW=KO_MF001a0nE(I) literal 0 HcmV?d00001 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/equil_000_0.500.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/equil_000_0.500.inp new file mode 100644 index 0000000..89e0a12 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/equil_000_0.500.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +random_seed 457 +temperature 10 +stepsize 1 +bath_coupling 100 +initial_temperature 10 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +trajectory 10000 + +[files] +topology probr_cl.top +restart cont_relax_003.re +final equil_000_0.500.re +trajectory equil_000_0.500.dcd +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.5000000 0.5000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/equil_001_0.500.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/equil_001_0.500.inp new file mode 100644 index 0000000..6ef8a27 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/equil_001_0.500.inp @@ -0,0 +1,37 @@ + + + + +[md] +steps 50000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +trajectory 10000 + +[files] +topology probr_cl.top +restart equil_000_0.500.re +final equil_001_0.500.re +trajectory equil_001_0.500.dcd +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.5000000 0.5000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_000_0.500.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_000_0.500.inp new file mode 100644 index 0000000..1d92cfc --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_000_0.500.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart equil_001_0.500.re +final fep_000_0.500.re +trajectory fep_000_0.500.dcd +energy fep_000_0.500.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.5000000 0.5000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_001_0.480.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_001_0.480.inp new file mode 100644 index 0000000..44bb888 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_001_0.480.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_000_0.500.re +final fep_001_0.480.re +trajectory fep_001_0.480.dcd +energy fep_001_0.480.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.4800000 0.5200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_002_0.460.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_002_0.460.inp new file mode 100644 index 0000000..bb3feaa --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_002_0.460.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_001_0.480.re +final fep_002_0.460.re +trajectory fep_002_0.460.dcd +energy fep_002_0.460.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.4600000 0.5400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_003_0.440.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_003_0.440.inp new file mode 100644 index 0000000..4ecbf6c --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_003_0.440.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_002_0.460.re +final fep_003_0.440.re +trajectory fep_003_0.440.dcd +energy fep_003_0.440.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.4400000 0.5600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_004_0.420.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_004_0.420.inp new file mode 100644 index 0000000..251ea7f --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_004_0.420.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_003_0.440.re +final fep_004_0.420.re +trajectory fep_004_0.420.dcd +energy fep_004_0.420.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.4200000 0.5800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_005_0.400.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_005_0.400.inp new file mode 100644 index 0000000..9c5a433 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_005_0.400.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_004_0.420.re +final fep_005_0.400.re +trajectory fep_005_0.400.dcd +energy fep_005_0.400.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.4000000 0.6000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_006_0.380.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_006_0.380.inp new file mode 100644 index 0000000..aa66a96 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_006_0.380.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_005_0.400.re +final fep_006_0.380.re +trajectory fep_006_0.380.dcd +energy fep_006_0.380.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.3800000 0.6200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_007_0.360.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_007_0.360.inp new file mode 100644 index 0000000..00e4edd --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_007_0.360.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_006_0.380.re +final fep_007_0.360.re +trajectory fep_007_0.360.dcd +energy fep_007_0.360.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.3600000 0.6400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_008_0.340.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_008_0.340.inp new file mode 100644 index 0000000..8c8cc64 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_008_0.340.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_007_0.360.re +final fep_008_0.340.re +trajectory fep_008_0.340.dcd +energy fep_008_0.340.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.3400000 0.6600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_009_0.320.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_009_0.320.inp new file mode 100644 index 0000000..b8ff6e9 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_009_0.320.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_008_0.340.re +final fep_009_0.320.re +trajectory fep_009_0.320.dcd +energy fep_009_0.320.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.3200000 0.6800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_010_0.300.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_010_0.300.inp new file mode 100644 index 0000000..3c1ed89 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_010_0.300.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_009_0.320.re +final fep_010_0.300.re +trajectory fep_010_0.300.dcd +energy fep_010_0.300.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.3000000 0.7000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_011_0.280.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_011_0.280.inp new file mode 100644 index 0000000..8a73894 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_011_0.280.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_010_0.300.re +final fep_011_0.280.re +trajectory fep_011_0.280.dcd +energy fep_011_0.280.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.2800000 0.7200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_012_0.260.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_012_0.260.inp new file mode 100644 index 0000000..f2e7f7d --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_012_0.260.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_011_0.280.re +final fep_012_0.260.re +trajectory fep_012_0.260.dcd +energy fep_012_0.260.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.2600000 0.7400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_013_0.240.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_013_0.240.inp new file mode 100644 index 0000000..cb01a47 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_013_0.240.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_012_0.260.re +final fep_013_0.240.re +trajectory fep_013_0.240.dcd +energy fep_013_0.240.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.2400000 0.7600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_014_0.220.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_014_0.220.inp new file mode 100644 index 0000000..8539be0 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_014_0.220.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_013_0.240.re +final fep_014_0.220.re +trajectory fep_014_0.220.dcd +energy fep_014_0.220.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.2200000 0.7800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_015_0.200.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_015_0.200.inp new file mode 100644 index 0000000..22cb82c --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_015_0.200.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_014_0.220.re +final fep_015_0.200.re +trajectory fep_015_0.200.dcd +energy fep_015_0.200.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.2000000 0.8000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_016_0.180.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_016_0.180.inp new file mode 100644 index 0000000..331a816 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_016_0.180.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_015_0.200.re +final fep_016_0.180.re +trajectory fep_016_0.180.dcd +energy fep_016_0.180.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.1800000 0.8200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_017_0.160.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_017_0.160.inp new file mode 100644 index 0000000..8f44b07 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_017_0.160.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_016_0.180.re +final fep_017_0.160.re +trajectory fep_017_0.160.dcd +energy fep_017_0.160.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.1600000 0.8400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_018_0.140.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_018_0.140.inp new file mode 100644 index 0000000..51be31f --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_018_0.140.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_017_0.160.re +final fep_018_0.140.re +trajectory fep_018_0.140.dcd +energy fep_018_0.140.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.1400000 0.8600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_019_0.120.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_019_0.120.inp new file mode 100644 index 0000000..d35a6c4 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_019_0.120.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_018_0.140.re +final fep_019_0.120.re +trajectory fep_019_0.120.dcd +energy fep_019_0.120.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.1200000 0.8800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_020_0.100.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_020_0.100.inp new file mode 100644 index 0000000..cbabeff --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_020_0.100.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_019_0.120.re +final fep_020_0.100.re +trajectory fep_020_0.100.dcd +energy fep_020_0.100.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.1000000 0.9000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_021_0.080.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_021_0.080.inp new file mode 100644 index 0000000..79c4f9e --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_021_0.080.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_020_0.100.re +final fep_021_0.080.re +trajectory fep_021_0.080.dcd +energy fep_021_0.080.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.0800000 0.9200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_022_0.060.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_022_0.060.inp new file mode 100644 index 0000000..680d53f --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_022_0.060.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_021_0.080.re +final fep_022_0.060.re +trajectory fep_022_0.060.dcd +energy fep_022_0.060.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.0600000 0.9400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_023_0.040.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_023_0.040.inp new file mode 100644 index 0000000..97e0a67 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_023_0.040.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_022_0.060.re +final fep_023_0.040.re +trajectory fep_023_0.040.dcd +energy fep_023_0.040.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.0400000 0.9600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_024_0.020.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_024_0.020.inp new file mode 100644 index 0000000..bdb3b09 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_024_0.020.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_023_0.040.re +final fep_024_0.020.re +trajectory fep_024_0.020.dcd +energy fep_024_0.020.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.0200000 0.9800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_025_0.000.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_025_0.000.inp new file mode 100644 index 0000000..ce3038c --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_025_0.000.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_024_0.020.re +final fep_025_0.000.re +trajectory fep_025_0.000.dcd +energy fep_025_0.000.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.0000000 1.0000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_026_0.520.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_026_0.520.inp new file mode 100644 index 0000000..dd782e8 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_026_0.520.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_000_0.500.re +final fep_026_0.520.re +trajectory fep_026_0.520.dcd +energy fep_026_0.520.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.5200000 0.4800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_027_0.540.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_027_0.540.inp new file mode 100644 index 0000000..6d50a25 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_027_0.540.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_026_0.520.re +final fep_027_0.540.re +trajectory fep_027_0.540.dcd +energy fep_027_0.540.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.5400000 0.4600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_028_0.560.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_028_0.560.inp new file mode 100644 index 0000000..3a65f89 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_028_0.560.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_027_0.540.re +final fep_028_0.560.re +trajectory fep_028_0.560.dcd +energy fep_028_0.560.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.5600000 0.4400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_029_0.580.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_029_0.580.inp new file mode 100644 index 0000000..89df9b4 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_029_0.580.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_028_0.560.re +final fep_029_0.580.re +trajectory fep_029_0.580.dcd +energy fep_029_0.580.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.5800000 0.4200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_030_0.600.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_030_0.600.inp new file mode 100644 index 0000000..ae0247e --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_030_0.600.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_029_0.580.re +final fep_030_0.600.re +trajectory fep_030_0.600.dcd +energy fep_030_0.600.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.6000000 0.4000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_031_0.620.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_031_0.620.inp new file mode 100644 index 0000000..03339bc --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_031_0.620.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_030_0.600.re +final fep_031_0.620.re +trajectory fep_031_0.620.dcd +energy fep_031_0.620.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.6200000 0.3800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_032_0.640.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_032_0.640.inp new file mode 100644 index 0000000..11046f1 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_032_0.640.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_031_0.620.re +final fep_032_0.640.re +trajectory fep_032_0.640.dcd +energy fep_032_0.640.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.6400000 0.3600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_033_0.660.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_033_0.660.inp new file mode 100644 index 0000000..0d0683d --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_033_0.660.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_032_0.640.re +final fep_033_0.660.re +trajectory fep_033_0.660.dcd +energy fep_033_0.660.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.6600000 0.3400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_034_0.680.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_034_0.680.inp new file mode 100644 index 0000000..1240a79 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_034_0.680.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_033_0.660.re +final fep_034_0.680.re +trajectory fep_034_0.680.dcd +energy fep_034_0.680.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.6800000 0.3200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_035_0.700.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_035_0.700.inp new file mode 100644 index 0000000..8782060 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_035_0.700.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_034_0.680.re +final fep_035_0.700.re +trajectory fep_035_0.700.dcd +energy fep_035_0.700.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.7000000 0.3000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_036_0.720.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_036_0.720.inp new file mode 100644 index 0000000..084c1b5 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_036_0.720.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_035_0.700.re +final fep_036_0.720.re +trajectory fep_036_0.720.dcd +energy fep_036_0.720.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.7200000 0.2800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_037_0.740.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_037_0.740.inp new file mode 100644 index 0000000..52f1bc7 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_037_0.740.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_036_0.720.re +final fep_037_0.740.re +trajectory fep_037_0.740.dcd +energy fep_037_0.740.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.7400000 0.2600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_038_0.760.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_038_0.760.inp new file mode 100644 index 0000000..7ab374a --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_038_0.760.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_037_0.740.re +final fep_038_0.760.re +trajectory fep_038_0.760.dcd +energy fep_038_0.760.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.7600000 0.2400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_039_0.780.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_039_0.780.inp new file mode 100644 index 0000000..fe5041a --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_039_0.780.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_038_0.760.re +final fep_039_0.780.re +trajectory fep_039_0.780.dcd +energy fep_039_0.780.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.7800000 0.2200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_040_0.800.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_040_0.800.inp new file mode 100644 index 0000000..e3b28a5 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_040_0.800.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_039_0.780.re +final fep_040_0.800.re +trajectory fep_040_0.800.dcd +energy fep_040_0.800.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.8000000 0.2000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_041_0.820.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_041_0.820.inp new file mode 100644 index 0000000..a3fbef3 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_041_0.820.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_040_0.800.re +final fep_041_0.820.re +trajectory fep_041_0.820.dcd +energy fep_041_0.820.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.8200000 0.1800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_042_0.840.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_042_0.840.inp new file mode 100644 index 0000000..c13e0d2 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_042_0.840.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_041_0.820.re +final fep_042_0.840.re +trajectory fep_042_0.840.dcd +energy fep_042_0.840.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.8400000 0.1600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_043_0.860.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_043_0.860.inp new file mode 100644 index 0000000..ede1423 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_043_0.860.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_042_0.840.re +final fep_043_0.860.re +trajectory fep_043_0.860.dcd +energy fep_043_0.860.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.8600000 0.1400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_044_0.880.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_044_0.880.inp new file mode 100644 index 0000000..ee05c88 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_044_0.880.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_043_0.860.re +final fep_044_0.880.re +trajectory fep_044_0.880.dcd +energy fep_044_0.880.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.8800000 0.1200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_045_0.900.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_045_0.900.inp new file mode 100644 index 0000000..389c59c --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_045_0.900.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_044_0.880.re +final fep_045_0.900.re +trajectory fep_045_0.900.dcd +energy fep_045_0.900.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.9000000 0.1000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_046_0.920.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_046_0.920.inp new file mode 100644 index 0000000..a4b5826 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_046_0.920.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_045_0.900.re +final fep_046_0.920.re +trajectory fep_046_0.920.dcd +energy fep_046_0.920.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.9200000 0.0800000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_047_0.940.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_047_0.940.inp new file mode 100644 index 0000000..97e077d --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_047_0.940.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_046_0.920.re +final fep_047_0.940.re +trajectory fep_047_0.940.dcd +energy fep_047_0.940.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.9400000 0.0600000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_048_0.960.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_048_0.960.inp new file mode 100644 index 0000000..1d112be --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_048_0.960.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_047_0.940.re +final fep_048_0.960.re +trajectory fep_048_0.960.dcd +energy fep_048_0.960.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.9600000 0.0400000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_049_0.980.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_049_0.980.inp new file mode 100644 index 0000000..27ecd41 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_049_0.980.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_048_0.960.re +final fep_049_0.980.re +trajectory fep_049_0.980.dcd +energy fep_049_0.980.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +0.9800000 0.0200000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_050_1.000.inp b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_050_1.000.inp new file mode 100644 index 0000000..4ed9a78 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/fep_050_1.000.inp @@ -0,0 +1,39 @@ + + + + +[md] +steps 10000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 10000 +temperature 1000 +energy 10 +trajectory 10000 + +[files] +topology probr_cl.top +restart fep_049_0.980.re +final fep_050_1.000.re +trajectory fep_050_1.000.dcd +energy fep_050_1.000.en +fep probr_cl.fep +restraint cont_relax_003.re.rest + +[lambdas] +1.0000000 0.0000000 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/probr_cl.fep b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/probr_cl.fep new file mode 100644 index 0000000..9fef15c --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/probr_cl.fep @@ -0,0 +1,133 @@ + + + + + + +[FEP] +states 2 + +[atoms] + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 11 +8 12 + +[atom_types] + +prb_C1 944.518 22.0296 91.0 2.5 667.8751 15.5773 12.011 +prc_C1 944.518 22.0296 91.0 2.5 667.8751 15.5773 12.011 +prb_H2 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H2 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_H3 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H3 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_C4 944.518 22.0296 1 2.5 667.8751 15.5773 12.011 +prc_C4 944.518 22.0296 1 2.5 667.8751 15.5773 12.011 +prb_H5 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H5 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_H6 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H6 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_Br11 2393.6231 57.2885 90.0 2.5 1692.5471 40.5091 79.904 +br-_Br1 5863.3456 59.3128 90.0 2.5 4146.0114 41.9405 79.904 +cl-_Cl1 5099.0001 59.1621 90.0 2.5 3605.5375 41.8339 35.453 +prc_Cl11 1692.2485 43.0554 90.0 2.5 1196.6004 30.4448 35.453 + +[change_atoms] + +1 prb_C1 prc_C1 +2 prb_H2 prc_H2 +3 prb_H3 prc_H3 +4 prb_C4 prc_C4 +5 prb_H5 prc_H5 +6 prb_H6 prc_H6 +7 prb_Br11 br-_Br1 +8 cl-_Cl1 prc_Cl11 + +[change_charges] + +1 -0.3022 -0.1984 +2 0.1441 0.1206 +3 0.1441 0.1206 +4 0.2129 0.2158 +5 -0.0082 -0.0108 +6 -0.0082 -0.0108 +7 -0.1825 -1.0 +8 -1.0 -0.237 + +[soft_pairs] + 1 7 + 1 8 + +[off_diagonals] + + + + + + + +1 2 1 7 0 0 +1 2 1 8 0 0 + +[bond_types] + + + + +1 66.0 1.58 1.94 +2 78.0 1.51 1.80 + +[change_bonds] + +1 11 1 0 +1 12 0 2 + +[angle_types] + +1 138.0 109.8 +2 102.0 107.6 +3 102.0 107.6 +4 138.0 109.8 +5 102.0 107.6 +6 102.0 107.6 + +[change_angles] + +4 1 11 1 0 +2 1 11 2 0 +3 1 11 3 0 +4 1 12 0 4 +2 1 12 0 5 +3 1 12 0 6 + +[torsion_types] + +1 0.2 3.0 0.0 +2 0.2 3.0 0.0 +3 0.2 3.0 0.0 +4 0.2 3.0 0.0 +5 0.2 3.0 0.0 +6 0.2 3.0 0.0 + +[change_torsions] + +7 4 1 11 1 0 +5 4 1 11 2 0 +6 4 1 11 3 0 +7 4 1 12 0 4 +5 4 1 12 0 5 +6 4 1 12 0 6 + +[improper_types] + + +[change_impropers] + + + + diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/probr_cl.top b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/probr_cl.top new file mode 100644 index 0000000..b9b3027 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/probr_cl.top @@ -0,0 +1,167 @@ +Q topology file +TITLE probr_cl.top +DATE 20150225 +VERSION 5.06 +LIB_FILES ./0-ff/qoplsaa.lib;./0-ff/prb.lib;./0-ff/cl-.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE ./0-ff/qoplsaa_prb_cl-.prm +END of header + 12 12 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 1.386 0.000 2.135 1.367 -0.083 3.219 + 2.024 -0.779 1.719 0.000 0.000 1.526 + -0.567 0.853 1.913 -0.484 -0.910 1.901 + 0.000 0.000 0.000 0.471 0.906 -0.392 + 0.552 -0.864 -0.386 -1.020 -0.048 -0.389 + 2.332 1.688 1.763 0.731 -3.065 3.690 + 12 = No. of integer atom codes. iac's: + 50 51 52 53 54 55 56 57 58 59 60 49 + 10 10 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 3 1 1 4 2 1 11 3 4 5 1 + 4 6 1 4 7 2 7 8 1 7 9 1 7 10 1 + 3 = No. of bond codes. Parameters: + 1 680.000 1.0900 + 2 536.000 1.5290 + 3 490.000 1.7810 + 18 18 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 3 1 2 1 4 2 2 1 11 3 + 3 1 4 2 3 1 11 3 4 1 11 4 + 1 4 5 2 1 4 6 2 1 4 7 5 + 5 4 6 1 5 4 7 2 6 4 7 2 + 4 7 8 2 4 7 9 2 4 7 10 2 + 8 7 9 1 8 7 10 1 9 7 10 1 + 5 = No. of angle codes. Parameters: + 1 66.000 107.800 0.000 0.00000 + 2 75.000 110.700 0.000 0.00000 + 3 102.000 107.600 0.000 0.00000 + 4 138.000 109.800 0.000 0.00000 + 5 116.700 112.700 0.000 0.00000 + 18 18 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 2 1 4 5 1 2 1 4 6 1 + 2 1 4 7 1 3 1 4 5 1 + 3 1 4 6 1 3 1 4 7 1 + 11 1 4 5 2 11 1 4 6 2 + 11 1 4 7 2 1 4 7 8 1 + 1 4 7 9 1 1 4 7 10 1 + 5 4 7 8 1 5 4 7 9 1 + 5 4 7 10 1 6 4 7 8 1 + 6 4 7 9 1 6 4 7 10 1 + 2 = No. of torsion codes. Parameters: + 1 0.150 3.000 0.000 1 + 2 0.200 3.000 0.000 1 + 0 0 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 0 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 12 = No. of atomic charges +-0.3022 0.1441 0.1441 0.2129 -0.0082 -0.0082 -0.2028 0.0676 0.0676 0.0676 +-0.1825 -1.0000 + 3 3 1 = No. of charge groups, no of solvent cgps, switch atoms flag. nat_cgp, iswitch / atom list: + 7 1 + 1 2 3 4 5 6 11 + 4 7 + 7 8 9 10 + 1 12 + 12 + 60 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 22.980 35.453 12.011 + 1.008 1.008 12.011 1.008 1.008 12.011 1.008 1.008 1.008 79.904 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 96.00 143.70 + 5099.00 944.52 84.57 84.57 944.52 84.57 84.57 944.52 + 84.57 84.57 84.57 2393.62 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 32.00 3.89 + 59.16 22.03 5.41 5.41 22.03 5.41 5.41 22.03 + 5.41 5.41 5.41 57.29 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 96.00 143.70 + 5099.00 944.52 84.57 84.57 944.52 84.57 84.57 944.52 + 84.57 84.57 84.57 2393.62 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 32.00 3.89 + 59.16 22.03 5.41 5.41 22.03 5.41 5.41 22.03 + 5.41 5.41 5.41 57.29 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 67.88 101.61 + 3605.54 667.88 59.80 59.80 667.88 59.80 59.80 667.88 + 59.80 59.80 59.80 1692.55 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 22.63 2.75 + 41.83 15.58 3.83 3.83 15.58 3.83 3.83 15.58 + 3.83 3.83 3.83 40.51 + 0 = No. of type-2 vdW interactions. pairs: + 18 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +00000011100000000000000000011100000000000000000000011100000000000000000000000000 +00000000000000000000001111000000000000000000001111000000000000000000000001000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000000000000000000000000000000000 + 0 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 28 = No. of exclusions. exclusion list (range=max_nbr_range): +11111100010000000000000001100000010000000000000000100000010000000000000000011111 +11000000000000000000110000000000000000000000010000000000000000000000001110000000 +00000000000000011000000000000000000000001000000000000000000000000000000000000000 +000000000000000000000000000000000000000000000000000000000000 + 0 = No. of long exclusions (>max_nbr_range). pairlist: + 2 = No. of residues. start atoms: + 1 12 +Sequence: +PRB CL- + 2 = No. of separate molecules. start atoms: + 1 12 + 60 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ SOD +cl-_Cl1 prb_C1 prb_H2 prb_H3 prb_C4 prb_H5 prb_H6 prb_C7 +prb_H8 prb_H9 prb_H10 prb_Br11 + 60 = No. of SYBYL atom types: + + + + + + 2 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 0.000 = Exclusion, solvent radii + 1.386 0.000 2.135 = Solute centre + 1.386 0.000 2.135 = Solvent centre + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFF diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/random_name.list b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/random_name.list new file mode 100644 index 0000000..4ca8d95 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/random_name.list @@ -0,0 +1,51 @@ +fep_050_1.000.en +fep_049_0.980.en +fep_048_0.960.en +fep_047_0.940.en +fep_046_0.920.en +fep_045_0.900.en +fep_044_0.880.en +fep_043_0.860.en +fep_042_0.840.en +fep_041_0.820.en +fep_040_0.800.en +fep_039_0.780.en +fep_038_0.760.en +fep_037_0.740.en +fep_036_0.720.en +fep_035_0.700.en +fep_034_0.680.en +fep_033_0.660.en +fep_032_0.640.en +fep_031_0.620.en +fep_030_0.600.en +fep_029_0.580.en +fep_028_0.560.en +fep_027_0.540.en +fep_026_0.520.en +fep_000_0.500.en +fep_001_0.480.en +fep_002_0.460.en +fep_003_0.440.en +fep_004_0.420.en +fep_005_0.400.en +fep_006_0.380.en +fep_007_0.360.en +fep_008_0.340.en +fep_009_0.320.en +fep_010_0.300.en +fep_011_0.280.en +fep_012_0.260.en +fep_013_0.240.en +fep_014_0.220.en +fep_015_0.200.en +fep_016_0.180.en +fep_017_0.160.en +fep_018_0.140.en +fep_019_0.120.en +fep_020_0.100.en +fep_021_0.080.en +fep_022_0.060.en +fep_023_0.040.en +fep_024_0.020.en +fep_025_0.000.en \ No newline at end of file diff --git a/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/run_feps_q.sh b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/run_feps_q.sh new file mode 100755 index 0000000..9e00a5f --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genfep.1/test_000_ref/run_feps_q.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +steps=( $(ls -1v *inp | sed 's/.inp//') ) + +for step in ${steps[@]} +do + echo "Running equilibration step ${step}" + if qdyn5_r8 ${step}.inp > /dev/null + then + echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (${step}.log) for more info." + exit 1 + fi +done diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/genrelax.proc b/tests/Qpyl/data/qgeninp/genrelax.1/genrelax.proc new file mode 100644 index 0000000..60354f1 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/genrelax.proc @@ -0,0 +1,51 @@ +####################################################### +{SCRIPT_VARS} +####################################################### +SEQ_REST1 $1.C1$ $1.H6$ 0.1 0 0 +SEQ_REST2 $1.Br11$ $2.Cl1$ 0.1 0 0 +DIST_REST1 $1.C1$ $1.Br11$ 0.0 3.5 3.0 2 # C-Br (leaving group) +DIST_REST2 $1.C1$ $2.Cl1$ 0.0 3.5 3.0 1 # C-Cl (nucleophile) + +####################################################### +{GENERAL} +####################################################### +[MD] +stepsize 1 +temperature 300 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[lambdas] +1.00 0.00 + +[intervals] +non_bond 30 +output 5000 +trajectory 5000 +temperature 1000 + +[sequence_restraints] +SEQ_REST1 +SEQ_REST2 + +[distance_restraints] +DIST_REST1 +DIST_REST2 + +####################################################### +{STEPS} +####################################################### +[MD] +steps 10000 +initial_temperature 10 +temperature 10 +random_seed 2156 +_______________________________________________________ +[MD] +steps 10000 +temperature 100 +_______________________________________________________ +[MD] +steps 100000 diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl.fep b/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl.fep new file mode 100644 index 0000000..9fef15c --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl.fep @@ -0,0 +1,133 @@ + + + + + + +[FEP] +states 2 + +[atoms] + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 11 +8 12 + +[atom_types] + +prb_C1 944.518 22.0296 91.0 2.5 667.8751 15.5773 12.011 +prc_C1 944.518 22.0296 91.0 2.5 667.8751 15.5773 12.011 +prb_H2 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H2 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_H3 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H3 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_C4 944.518 22.0296 1 2.5 667.8751 15.5773 12.011 +prc_C4 944.518 22.0296 1 2.5 667.8751 15.5773 12.011 +prb_H5 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H5 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_H6 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H6 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_Br11 2393.6231 57.2885 90.0 2.5 1692.5471 40.5091 79.904 +br-_Br1 5863.3456 59.3128 90.0 2.5 4146.0114 41.9405 79.904 +cl-_Cl1 5099.0001 59.1621 90.0 2.5 3605.5375 41.8339 35.453 +prc_Cl11 1692.2485 43.0554 90.0 2.5 1196.6004 30.4448 35.453 + +[change_atoms] + +1 prb_C1 prc_C1 +2 prb_H2 prc_H2 +3 prb_H3 prc_H3 +4 prb_C4 prc_C4 +5 prb_H5 prc_H5 +6 prb_H6 prc_H6 +7 prb_Br11 br-_Br1 +8 cl-_Cl1 prc_Cl11 + +[change_charges] + +1 -0.3022 -0.1984 +2 0.1441 0.1206 +3 0.1441 0.1206 +4 0.2129 0.2158 +5 -0.0082 -0.0108 +6 -0.0082 -0.0108 +7 -0.1825 -1.0 +8 -1.0 -0.237 + +[soft_pairs] + 1 7 + 1 8 + +[off_diagonals] + + + + + + + +1 2 1 7 0 0 +1 2 1 8 0 0 + +[bond_types] + + + + +1 66.0 1.58 1.94 +2 78.0 1.51 1.80 + +[change_bonds] + +1 11 1 0 +1 12 0 2 + +[angle_types] + +1 138.0 109.8 +2 102.0 107.6 +3 102.0 107.6 +4 138.0 109.8 +5 102.0 107.6 +6 102.0 107.6 + +[change_angles] + +4 1 11 1 0 +2 1 11 2 0 +3 1 11 3 0 +4 1 12 0 4 +2 1 12 0 5 +3 1 12 0 6 + +[torsion_types] + +1 0.2 3.0 0.0 +2 0.2 3.0 0.0 +3 0.2 3.0 0.0 +4 0.2 3.0 0.0 +5 0.2 3.0 0.0 +6 0.2 3.0 0.0 + +[change_torsions] + +7 4 1 11 1 0 +5 4 1 11 2 0 +6 4 1 11 3 0 +7 4 1 12 0 4 +5 4 1 12 0 5 +6 4 1 12 0 6 + +[improper_types] + + +[change_impropers] + + + + diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl.top b/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl.top new file mode 100644 index 0000000..b9b3027 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl.top @@ -0,0 +1,167 @@ +Q topology file +TITLE probr_cl.top +DATE 20150225 +VERSION 5.06 +LIB_FILES ./0-ff/qoplsaa.lib;./0-ff/prb.lib;./0-ff/cl-.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE ./0-ff/qoplsaa_prb_cl-.prm +END of header + 12 12 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 1.386 0.000 2.135 1.367 -0.083 3.219 + 2.024 -0.779 1.719 0.000 0.000 1.526 + -0.567 0.853 1.913 -0.484 -0.910 1.901 + 0.000 0.000 0.000 0.471 0.906 -0.392 + 0.552 -0.864 -0.386 -1.020 -0.048 -0.389 + 2.332 1.688 1.763 0.731 -3.065 3.690 + 12 = No. of integer atom codes. iac's: + 50 51 52 53 54 55 56 57 58 59 60 49 + 10 10 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 3 1 1 4 2 1 11 3 4 5 1 + 4 6 1 4 7 2 7 8 1 7 9 1 7 10 1 + 3 = No. of bond codes. Parameters: + 1 680.000 1.0900 + 2 536.000 1.5290 + 3 490.000 1.7810 + 18 18 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 3 1 2 1 4 2 2 1 11 3 + 3 1 4 2 3 1 11 3 4 1 11 4 + 1 4 5 2 1 4 6 2 1 4 7 5 + 5 4 6 1 5 4 7 2 6 4 7 2 + 4 7 8 2 4 7 9 2 4 7 10 2 + 8 7 9 1 8 7 10 1 9 7 10 1 + 5 = No. of angle codes. Parameters: + 1 66.000 107.800 0.000 0.00000 + 2 75.000 110.700 0.000 0.00000 + 3 102.000 107.600 0.000 0.00000 + 4 138.000 109.800 0.000 0.00000 + 5 116.700 112.700 0.000 0.00000 + 18 18 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 2 1 4 5 1 2 1 4 6 1 + 2 1 4 7 1 3 1 4 5 1 + 3 1 4 6 1 3 1 4 7 1 + 11 1 4 5 2 11 1 4 6 2 + 11 1 4 7 2 1 4 7 8 1 + 1 4 7 9 1 1 4 7 10 1 + 5 4 7 8 1 5 4 7 9 1 + 5 4 7 10 1 6 4 7 8 1 + 6 4 7 9 1 6 4 7 10 1 + 2 = No. of torsion codes. Parameters: + 1 0.150 3.000 0.000 1 + 2 0.200 3.000 0.000 1 + 0 0 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 0 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 12 = No. of atomic charges +-0.3022 0.1441 0.1441 0.2129 -0.0082 -0.0082 -0.2028 0.0676 0.0676 0.0676 +-0.1825 -1.0000 + 3 3 1 = No. of charge groups, no of solvent cgps, switch atoms flag. nat_cgp, iswitch / atom list: + 7 1 + 1 2 3 4 5 6 11 + 4 7 + 7 8 9 10 + 1 12 + 12 + 60 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 22.980 35.453 12.011 + 1.008 1.008 12.011 1.008 1.008 12.011 1.008 1.008 1.008 79.904 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 96.00 143.70 + 5099.00 944.52 84.57 84.57 944.52 84.57 84.57 944.52 + 84.57 84.57 84.57 2393.62 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 32.00 3.89 + 59.16 22.03 5.41 5.41 22.03 5.41 5.41 22.03 + 5.41 5.41 5.41 57.29 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 96.00 143.70 + 5099.00 944.52 84.57 84.57 944.52 84.57 84.57 944.52 + 84.57 84.57 84.57 2393.62 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 32.00 3.89 + 59.16 22.03 5.41 5.41 22.03 5.41 5.41 22.03 + 5.41 5.41 5.41 57.29 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 67.88 101.61 + 3605.54 667.88 59.80 59.80 667.88 59.80 59.80 667.88 + 59.80 59.80 59.80 1692.55 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 22.63 2.75 + 41.83 15.58 3.83 3.83 15.58 3.83 3.83 15.58 + 3.83 3.83 3.83 40.51 + 0 = No. of type-2 vdW interactions. pairs: + 18 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +00000011100000000000000000011100000000000000000000011100000000000000000000000000 +00000000000000000000001111000000000000000000001111000000000000000000000001000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000000000000000000000000000000000 + 0 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 28 = No. of exclusions. exclusion list (range=max_nbr_range): +11111100010000000000000001100000010000000000000000100000010000000000000000011111 +11000000000000000000110000000000000000000000010000000000000000000000001110000000 +00000000000000011000000000000000000000001000000000000000000000000000000000000000 +000000000000000000000000000000000000000000000000000000000000 + 0 = No. of long exclusions (>max_nbr_range). pairlist: + 2 = No. of residues. start atoms: + 1 12 +Sequence: +PRB CL- + 2 = No. of separate molecules. start atoms: + 1 12 + 60 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ SOD +cl-_Cl1 prb_C1 prb_H2 prb_H3 prb_C4 prb_H5 prb_H6 prb_C7 +prb_H8 prb_H9 prb_H10 prb_Br11 + 60 = No. of SYBYL atom types: + + + + + + 2 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 0.000 = Exclusion, solvent radii + 1.386 0.000 2.135 = Solute centre + 1.386 0.000 2.135 = Solvent centre + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFF diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl_start.pdb b/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl_start.pdb new file mode 100644 index 0000000..d66805d --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/probr_cl_start.pdb @@ -0,0 +1,13 @@ +ATOM 1 C1 PRB 1 1.386 0.000 2.135 +ATOM 2 H2 PRB 1 1.367 -0.083 3.219 +ATOM 3 H3 PRB 1 2.024 -0.779 1.719 +ATOM 4 C4 PRB 1 0.000 0.000 1.526 +ATOM 5 H5 PRB 1 -0.567 0.853 1.913 +ATOM 6 H6 PRB 1 -0.484 -0.910 1.901 +ATOM 7 C7 PRB 1 0.000 0.000 0.000 +ATOM 8 H8 PRB 1 0.471 0.906 -0.392 +ATOM 9 H9 PRB 1 0.552 -0.864 -0.386 +ATOM 10 H10 PRB 1 -1.020 -0.048 -0.389 +ATOM 11 Br11PRB 1 2.332 1.688 1.763 +TER PRB 1 +ATOM 12 Cl1 CL- 2 0.731 -3.065 3.690 diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/run_relax_q.sh b/tests/Qpyl/data/qgeninp/genrelax.1/run_relax_q.sh new file mode 100755 index 0000000..f139eba --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/run_relax_q.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +steps=( $(ls -1v *inp | sed 's/.inp//') ) + +for step in ${steps[@]} +do + echo "Running equilibration step ${step}" + if qdyn5_r8 ${step}.inp > ${step}.log + then + echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (${step}.log) for more info." + exit 1 + fi +done diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/probr_cl.fep b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/probr_cl.fep new file mode 100644 index 0000000..9fef15c --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/probr_cl.fep @@ -0,0 +1,133 @@ + + + + + + +[FEP] +states 2 + +[atoms] + +1 1 +2 2 +3 3 +4 4 +5 5 +6 6 +7 11 +8 12 + +[atom_types] + +prb_C1 944.518 22.0296 91.0 2.5 667.8751 15.5773 12.011 +prc_C1 944.518 22.0296 91.0 2.5 667.8751 15.5773 12.011 +prb_H2 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H2 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_H3 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H3 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_C4 944.518 22.0296 1 2.5 667.8751 15.5773 12.011 +prc_C4 944.518 22.0296 1 2.5 667.8751 15.5773 12.011 +prb_H5 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H5 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_H6 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prc_H6 84.5728 5.4127 1 2.5 59.802 3.8274 1.0079 +prb_Br11 2393.6231 57.2885 90.0 2.5 1692.5471 40.5091 79.904 +br-_Br1 5863.3456 59.3128 90.0 2.5 4146.0114 41.9405 79.904 +cl-_Cl1 5099.0001 59.1621 90.0 2.5 3605.5375 41.8339 35.453 +prc_Cl11 1692.2485 43.0554 90.0 2.5 1196.6004 30.4448 35.453 + +[change_atoms] + +1 prb_C1 prc_C1 +2 prb_H2 prc_H2 +3 prb_H3 prc_H3 +4 prb_C4 prc_C4 +5 prb_H5 prc_H5 +6 prb_H6 prc_H6 +7 prb_Br11 br-_Br1 +8 cl-_Cl1 prc_Cl11 + +[change_charges] + +1 -0.3022 -0.1984 +2 0.1441 0.1206 +3 0.1441 0.1206 +4 0.2129 0.2158 +5 -0.0082 -0.0108 +6 -0.0082 -0.0108 +7 -0.1825 -1.0 +8 -1.0 -0.237 + +[soft_pairs] + 1 7 + 1 8 + +[off_diagonals] + + + + + + + +1 2 1 7 0 0 +1 2 1 8 0 0 + +[bond_types] + + + + +1 66.0 1.58 1.94 +2 78.0 1.51 1.80 + +[change_bonds] + +1 11 1 0 +1 12 0 2 + +[angle_types] + +1 138.0 109.8 +2 102.0 107.6 +3 102.0 107.6 +4 138.0 109.8 +5 102.0 107.6 +6 102.0 107.6 + +[change_angles] + +4 1 11 1 0 +2 1 11 2 0 +3 1 11 3 0 +4 1 12 0 4 +2 1 12 0 5 +3 1 12 0 6 + +[torsion_types] + +1 0.2 3.0 0.0 +2 0.2 3.0 0.0 +3 0.2 3.0 0.0 +4 0.2 3.0 0.0 +5 0.2 3.0 0.0 +6 0.2 3.0 0.0 + +[change_torsions] + +7 4 1 11 1 0 +5 4 1 11 2 0 +6 4 1 11 3 0 +7 4 1 12 0 4 +5 4 1 12 0 5 +6 4 1 12 0 6 + +[improper_types] + + +[change_impropers] + + + + diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/probr_cl.top b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/probr_cl.top new file mode 100644 index 0000000..b9b3027 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/probr_cl.top @@ -0,0 +1,167 @@ +Q topology file +TITLE probr_cl.top +DATE 20150225 +VERSION 5.06 +LIB_FILES ./0-ff/qoplsaa.lib;./0-ff/prb.lib;./0-ff/cl-.lib +FORCEFIELD Q-OPLSAA +FF_TYPE 2 +PRM_FILE ./0-ff/qoplsaa_prb_cl-.prm +END of header + 12 12 = Total no. of atoms, no. of solute atoms. Coordinates: (2*3 per line) + 1.386 0.000 2.135 1.367 -0.083 3.219 + 2.024 -0.779 1.719 0.000 0.000 1.526 + -0.567 0.853 1.913 -0.484 -0.910 1.901 + 0.000 0.000 0.000 0.471 0.906 -0.392 + 0.552 -0.864 -0.386 -1.020 -0.048 -0.389 + 2.332 1.688 1.763 0.731 -3.065 3.690 + 12 = No. of integer atom codes. iac's: + 50 51 52 53 54 55 56 57 58 59 60 49 + 10 10 = No. of bonds, no. of solute bonds. i - j - icode: (5 per line) + 1 2 1 1 3 1 1 4 2 1 11 3 4 5 1 + 4 6 1 4 7 2 7 8 1 7 9 1 7 10 1 + 3 = No. of bond codes. Parameters: + 1 680.000 1.0900 + 2 536.000 1.5290 + 3 490.000 1.7810 + 18 18 = No. of angles, no. of solute angles. i - j - k - icode: (3 per line) + 2 1 3 1 2 1 4 2 2 1 11 3 + 3 1 4 2 3 1 11 3 4 1 11 4 + 1 4 5 2 1 4 6 2 1 4 7 5 + 5 4 6 1 5 4 7 2 6 4 7 2 + 4 7 8 2 4 7 9 2 4 7 10 2 + 8 7 9 1 8 7 10 1 9 7 10 1 + 5 = No. of angle codes. Parameters: + 1 66.000 107.800 0.000 0.00000 + 2 75.000 110.700 0.000 0.00000 + 3 102.000 107.600 0.000 0.00000 + 4 138.000 109.800 0.000 0.00000 + 5 116.700 112.700 0.000 0.00000 + 18 18 = No. of torsions, solute torsions. i - j - k - l - icode: (2 per line) + 2 1 4 5 1 2 1 4 6 1 + 2 1 4 7 1 3 1 4 5 1 + 3 1 4 6 1 3 1 4 7 1 + 11 1 4 5 2 11 1 4 6 2 + 11 1 4 7 2 1 4 7 8 1 + 1 4 7 9 1 1 4 7 10 1 + 5 4 7 8 1 5 4 7 9 1 + 5 4 7 10 1 6 4 7 8 1 + 6 4 7 9 1 6 4 7 10 1 + 2 = No. of torsion codes. Parameters: + 1 0.150 3.000 0.000 1 + 2 0.200 3.000 0.000 1 + 0 0 = No. of impropers, solute impr. i - j - k - l - icode: (2 per line) + 0 2 = No. of improper codes, type (1=harmonic,2=periodic). Parameters: + 12 = No. of atomic charges +-0.3022 0.1441 0.1441 0.2129 -0.0082 -0.0082 -0.2028 0.0676 0.0676 0.0676 +-0.1825 -1.0000 + 3 3 1 = No. of charge groups, no of solvent cgps, switch atoms flag. nat_cgp, iswitch / atom list: + 7 1 + 1 2 3 4 5 6 11 + 4 7 + 7 8 9 10 + 1 12 + 12 + 60 = No. of atom types + 1 = vdW combination rule (1 = Geom. / 2 = Arit.) + 0.50000 332.0000 = Electrostatic 1-4 scaling factor and Coulomb constant +Masses: + 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 1.008 + 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 12.010 + 12.010 12.010 12.010 12.010 14.010 14.010 14.010 14.010 14.010 16.000 + 16.000 16.000 16.000 16.000 16.000 16.000 16.000 16.000 32.060 32.060 + 14.010 14.010 14.010 40.080 30.970 53.370 24.310 22.980 35.453 12.011 + 1.008 1.008 12.011 1.008 1.008 12.011 1.008 1.008 1.008 79.904 +sqrt (Aii) normal: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 96.00 143.70 + 5099.00 944.52 84.57 84.57 944.52 84.57 84.57 944.52 + 84.57 84.57 84.57 2393.62 +sqrt (Bii) normal: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 32.00 3.89 + 59.16 22.03 5.41 5.41 22.03 5.41 5.41 22.03 + 5.41 5.41 5.41 57.29 +sqrt (Aii) polar: + 0.00 0.00 69.58 84.57 84.57 84.57 0.00 0.00 + 0.00 0.00 1802.24 1802.24 1802.24 1059.13 1103.59 1059.13 + 1059.13 1059.13 1059.13 944.52 944.52 1059.13 1059.13 1059.13 + 971.75 971.75 971.75 971.75 971.75 616.44 616.44 760.65 + 690.37 762.89 616.44 616.44 616.44 601.15 2001.57 2001.57 + 971.75 971.75 1064.97 264.10 2447.79 3518.74 96.00 143.70 + 5099.00 944.52 84.57 84.57 944.52 84.57 84.57 944.52 + 84.57 84.57 84.57 2393.62 +sqrt (Bii) polar: + 0.00 0.00 4.91 5.41 5.41 5.41 0.00 0.00 + 0.00 0.00 34.18 34.18 34.18 23.67 24.67 23.67 + 23.67 23.67 23.67 22.03 22.03 23.67 23.67 23.67 + 28.31 28.31 28.31 28.31 28.31 23.77 23.77 25.05 + 23.86 24.39 23.77 23.77 23.77 22.27 44.74 44.74 + 28.31 28.31 29.63 18.82 46.79 59.32 32.00 3.89 + 59.16 22.03 5.41 5.41 22.03 5.41 5.41 22.03 + 5.41 5.41 5.41 57.29 +sqrt (Aii) 1-4: + 0.00 0.00 49.20 59.80 59.80 59.80 0.00 0.00 + 0.00 0.00 1274.38 1274.38 1274.38 748.92 780.35 748.92 + 748.92 748.92 748.92 667.88 667.88 748.92 748.92 748.92 + 687.13 687.13 687.13 687.13 687.13 435.89 435.89 537.86 + 488.17 539.45 435.89 435.89 435.89 425.08 1415.32 1415.32 + 687.13 687.13 753.05 186.75 1730.85 2488.13 67.88 101.61 + 3605.54 667.88 59.80 59.80 667.88 59.80 59.80 667.88 + 59.80 59.80 59.80 1692.55 +sqrt (Bii) 1-4: + 0.00 0.00 3.47 3.83 3.83 3.83 0.00 0.00 + 0.00 0.00 24.17 24.17 24.17 16.74 17.44 16.74 + 16.74 16.74 16.74 15.58 15.58 16.74 16.74 16.74 + 20.02 20.02 20.02 20.02 20.02 16.81 16.81 17.71 + 16.87 17.25 16.81 16.81 16.81 15.74 31.64 31.64 + 20.02 20.02 20.96 13.31 33.09 41.95 22.63 2.75 + 41.83 15.58 3.83 3.83 15.58 3.83 3.83 15.58 + 3.83 3.83 3.83 40.51 + 0 = No. of type-2 vdW interactions. pairs: + 18 = No. of 1-4 neighbours. nborlist (range=max_nbr_range): +00000011100000000000000000011100000000000000000000011100000000000000000000000000 +00000000000000000000001111000000000000000000001111000000000000000000000001000000 +00000000000000000000000000000000000000000000000000000000000000000000000000000000 +000000000000000000000000000000000000000000000000000000000000 + 0 = No. of long 1-4 nbrs (>max_nbr_range). pairlist: + 28 = No. of exclusions. exclusion list (range=max_nbr_range): +11111100010000000000000001100000010000000000000000100000010000000000000000011111 +11000000000000000000110000000000000000000000010000000000000000000000001110000000 +00000000000000011000000000000000000000001000000000000000000000000000000000000000 +000000000000000000000000000000000000000000000000000000000000 + 0 = No. of long exclusions (>max_nbr_range). pairlist: + 2 = No. of residues. start atoms: + 1 12 +Sequence: +PRB CL- + 2 = No. of separate molecules. start atoms: + 1 12 + 60 = No. of atom types: +H H2 HA HC HC1 HC2 HO HW +HS H3 C C2 C21 CA CAr CB +CN CR Cstar CT CP1 CV CW CX +N NA NB N2 N3 O OA OH +OTY OW O2 O1 OS ODE S SH +NY NZ NT CAL P Zn MG2+ SOD +cl-_Cl1 prb_C1 prb_H2 prb_H3 prb_C4 prb_H5 prb_H6 prb_C7 +prb_H8 prb_H9 prb_H10 prb_Br11 + 60 = No. of SYBYL atom types: + + + + + + 2 = solvent type (0=SPC,1=3-atom,2=general) + 20.000 0.000 = Exclusion, solvent radii + 1.386 0.000 2.135 = Solute centre + 1.386 0.000 2.135 = Solvent centre + 0 0 = No. of excluded atoms (incl. water), no. of excluded waters +FFFFFFFFFFFF diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_001.inp b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_001.inp new file mode 100644 index 0000000..d7306ee --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_001.inp @@ -0,0 +1,37 @@ + + + + +[md] +steps 10000 +random_seed 2156 +temperature 10 +stepsize 1 +bath_coupling 100 +initial_temperature 10 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 5000 +temperature 1000 +trajectory 5000 + +[files] +topology probr_cl.top +final relax_001.re +trajectory relax_001.dcd +fep probr_cl.fep + +[lambdas] +1.00 0.00 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_002.inp b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_002.inp new file mode 100644 index 0000000..7e4aa57 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_002.inp @@ -0,0 +1,36 @@ + + + + +[md] +steps 10000 +temperature 100 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 5000 +temperature 1000 +trajectory 5000 + +[files] +topology probr_cl.top +restart relax_001.re +final relax_002.re +trajectory relax_002.dcd +fep probr_cl.fep + +[lambdas] +1.00 0.00 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_003.inp b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_003.inp new file mode 100644 index 0000000..43f224e --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/relax_003.inp @@ -0,0 +1,36 @@ + + + + +[md] +steps 100000 +temperature 300 +stepsize 1 +bath_coupling 100 + +[cut-offs] +q_atom 99 + +[intervals] +non_bond 30 +output 5000 +temperature 1000 +trajectory 5000 + +[files] +topology probr_cl.top +restart relax_002.re +final relax_003.re +trajectory relax_003.dcd +fep probr_cl.fep + +[lambdas] +1.00 0.00 + +[sequence_restraints] +1 6 0.1 0 0 +11 12 0.1 0 0 + +[distance_restraints] +1 11 0.0 3.5 3.0 2 +1 12 0.0 3.5 3.0 1 diff --git a/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/run_relax_q.sh b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/run_relax_q.sh new file mode 100755 index 0000000..81cb4d0 --- /dev/null +++ b/tests/Qpyl/data/qgeninp/genrelax.1/test_relax_ref/run_relax_q.sh @@ -0,0 +1,19 @@ + + +OK="(\033[0;32m OK \033[0m)" +FAILED="(\033[0;31m FAILED \033[0m)" + +steps=( $(ls -1v *inp | sed 's/.inp//') ) + +for step in ${steps[@]} +do + echo "Running equilibration step ${step}" + if qdyn5_r8 ${step}.inp > ${step}.log + then + echo -e "$OK" + else + echo -e "$FAILED" + echo "Check output (${step}.log) for more info." + exit 1 + fi +done diff --git a/tests/Qpyl/data/qmakefep/3h2.lib b/tests/Qpyl/data/qmakefep/3h2.lib new file mode 100644 index 0000000..ea7bf80 --- /dev/null +++ b/tests/Qpyl/data/qmakefep/3h2.lib @@ -0,0 +1,31 @@ +# Generated with q_ffld2q.py, version 0.5.5 +# Date: Fri May 12 10:04:46 2017 +# +{3H2} # second state + [atoms] + 1 O1 O_281 -0.450000 + 2 C1 CO4_277 0.450000 + 3 C2 CM_141 -0.115000 + 4 C3 CM_141 -0.066200 + 5 O2 OH_168 -0.404000 + 6 H1 HO_240 0.355200 + 7 H2 HC7_146 0.000000 + 8 H3 HC6_146 0.115000 + 9 H4 HC6_146 0.115000 + [bonds] + O1 C1 + O2 H1 + C1 C2 + C1 H2 + C2 C3 + C2 H3 + C3 O2 + C3 H4 + [impropers] + C2 C1 H2 O1 + C1 C2 C3 H3 + C2 C3 H4 O2 + [charge_groups] + O1 C1 C2 C3 O2 H1 H2 H3 H4 +*-------------------------------------------------------------------------------- + diff --git a/tests/Qpyl/data/qmakefep/3hp.fep.tmplt.gen b/tests/Qpyl/data/qmakefep/3hp.fep.tmplt.gen new file mode 100644 index 0000000..f67f453 --- /dev/null +++ b/tests/Qpyl/data/qmakefep/3hp.fep.tmplt.gen @@ -0,0 +1,176 @@ + + + + + + +[FEP] +states 2 + +[atoms] + +1 $1.O1$ +2 $1.C1$ +3 $1.C2$ +4 $1.C3$ +5 $1.O2$ +6 $1.H1$ +7 $1.H2$ +8 $1.H3$ +9 $1.H4$ + +[atom_types] + +OH_168 690.3744 23.86 2.5 488.1684 16.8716 15.999 +O_281 616.4387 23.7692 2.5 435.888 16.8074 15.999 +CM_141 1103.5878 24.6673 1 2.5 780.3544 17.4424 12.011 +CO4_277 1802.2385 34.1758 1 2.5 1274.3751 24.1659 12.011 +HO_240 0.0054 0.0433 2.5 0.0038 0.0306 1.0079 +HC6_146 69.5797 4.9095 1 2.5 49.2003 3.4715 1.0079 +HC7_146 49.2003 3.4715 1 2.5 34.7899 2.4547 1.0079 + +[change_atoms] + +1 OH_168 O_281 +2 CM_141 CO4_277 +3 CM_141 CM_141 +4 CO4_277 CM_141 +5 O_281 OH_168 +6 HO_240 HO_240 +7 HC6_146 HC7_146 +8 HC6_146 HC6_146 +9 HC7_146 HC6_146 + +[change_charges] + +1 -0.404 -0.45 +2 -0.0662 0.45 +3 -0.115 -0.115 +4 0.45 -0.0662 +5 -0.45 -0.404 +6 0.3552 0.3552 +7 0.115 0.0 +8 0.115 0.115 +9 0.0 0.115 + +[soft_pairs] + 1 6 + 5 6 + +[off_diagonals] + + + + + + + + + +[bond_types] + + + + +1 +2 1098.0 1.34 +3 640.0 1.462 +4 680.0 1.08 +5 680.0 1.09 +6 1140.0 1.229 +7 1020.0 1.338 + +[change_bonds] + +$1.O1$ $1.H1$ 1 0 +$1.O2$ $1.H1$ 0 1 +$1.C1$ $1.C2$ 2 3 +$1.C1$ $1.H2$ 4 5 +$1.C2$ $1.C3$ 3 2 +$1.C3$ $1.H4$ 5 4 +$1.C3$ $1.O2$ 6 7 +$1.O1$ $1.C1$ 7 6 + +[angle_types] + +1 140.0 107.457 +2 70.0 120.0 +3 80.0 117.725 +4 80.0 115.75 +5 160.0 123.721 +6 160.0 121.384 +7 120.0 109.77 +8 70.0 123.0 + +[change_angles] + +$1.C1$ $1.O1$ $1.H1$ 1 0 +$1.C3$ $1.O2$ $1.H1$ 0 1 +$1.C1$ $1.C2$ $1.H3$ 2 3 +$1.C2$ $1.C1$ $1.H2$ 2 4 +$1.C2$ $1.C3$ $1.H4$ 4 2 +$1.C2$ $1.C3$ $1.O2$ 5 6 +$1.C3$ $1.C2$ $1.H3$ 3 2 +$1.O1$ $1.C1$ $1.C2$ 6 5 +$1.O1$ $1.C1$ $1.H2$ 7 8 +$1.O2$ $1.C3$ $1.H4$ 8 7 + +[torsion_types] + +1 -0.36 -3.0 0.0 +2 1.2085 -2.0 180.0 +3 -0.661 1.0 0.0 +4 1.197 2.0 180.0 +5 -0.2625 -3.0 0.0 +6 1.6095 -2.0 180.0 +7 -0.7965 1.0 0.0 +8 7.0 2.0 180.0 +9 1.0 2.0 180.0 +10 7.0 2.0 180.0 +11 7.0 2.0 180.0 +12 0.931 2.0 180.0 +13 7.0 2.0 180.0 +14 0.0 1.0 0.0 + +[change_torsions] + +$1.C2$ $1.C1$ $1.O1$ $1.H1$ 1 0 +$1.C2$ $1.C1$ $1.O1$ $1.H1$ 2 0 +$1.C2$ $1.C1$ $1.O1$ $1.H1$ 3 0 +$1.H1$ $1.O1$ $1.C1$ $1.H2$ 4 0 +$1.C2$ $1.C3$ $1.O2$ $1.H1$ 0 1 +$1.C2$ $1.C3$ $1.O2$ $1.H1$ 0 2 +$1.C2$ $1.C3$ $1.O2$ $1.H1$ 0 3 +$1.H1$ $1.O2$ $1.C3$ $1.H4$ 0 4 +$1.C1$ $1.C2$ $1.C3$ $1.H4$ 5 0 +$1.C1$ $1.C2$ $1.C3$ $1.H4$ 6 0 +$1.C1$ $1.C2$ $1.C3$ $1.H4$ 7 0 +$1.C1$ $1.C2$ $1.C3$ $1.H4$ 0 8 +$1.C1$ $1.C2$ $1.C3$ $1.O2$ 9 0 +$1.C1$ $1.C2$ $1.C3$ $1.O2$ 0 10 +$1.C3$ $1.C2$ $1.C1$ $1.H2$ 8 0 +$1.C3$ $1.C2$ $1.C1$ $1.H2$ 0 5 +$1.C3$ $1.C2$ $1.C1$ $1.H2$ 0 6 +$1.C3$ $1.C2$ $1.C1$ $1.H2$ 0 7 +$1.H2$ $1.C1$ $1.C2$ $1.H3$ 11 0 +$1.H2$ $1.C1$ $1.C2$ $1.H3$ 0 12 +$1.H3$ $1.C2$ $1.C3$ $1.H4$ 12 0 +$1.H3$ $1.C2$ $1.C3$ $1.H4$ 0 11 +$1.O1$ $1.C1$ $1.C2$ $1.C3$ 10 0 +$1.O1$ $1.C1$ $1.C2$ $1.C3$ 0 9 +$1.O1$ $1.C1$ $1.C2$ $1.H3$ 13 0 +$1.O1$ $1.C1$ $1.C2$ $1.H3$ 0 14 +$1.O2$ $1.C3$ $1.C2$ $1.H3$ 14 0 +$1.O2$ $1.C3$ $1.C2$ $1.H3$ 0 13 + +[improper_types] + +1 15.0 180.0 +2 10.5 180.0 + +[change_impropers] + +$1.C2$ $1.C1$ $1.H2$ $1.O1$ 1 2 +$1.C2$ $1.C3$ $1.H4$ $1.O2$ 2 1 + + diff --git a/tests/Qpyl/data/qmakefep/3hp.lib b/tests/Qpyl/data/qmakefep/3hp.lib new file mode 100644 index 0000000..8521007 --- /dev/null +++ b/tests/Qpyl/data/qmakefep/3hp.lib @@ -0,0 +1,31 @@ +# Generated with q_ffld2q.py, version 0.5.5 +# Date: Fri May 12 10:04:46 2017 +# +{3HP} + [atoms] + 1 O1 OH_168 -0.404000 + 2 C1 CM_141 -0.066200 + 3 C2 CM_141 -0.115000 + 4 C3 CO4_277 0.450000 + 5 O2 O_281 -0.450000 + 6 H1 HO_240 0.355200 + 7 H2 HC6_146 0.115000 + 8 H3 HC6_146 0.115000 + 9 H4 HC7_146 0.000000 + [bonds] + O1 C1 + O1 H1 + C1 C2 + C1 H2 + C2 C3 + C2 H3 + C3 O2 + C3 H4 + [impropers] + C2 C1 H2 O1 + C1 C2 C3 H3 + C2 C3 H4 O2 + [charge_groups] + O1 C1 C2 C3 O2 H1 H2 H3 H4 +*-------------------------------------------------------------------------------- + diff --git a/tests/Qpyl/data/qmakefep/3hp.prm b/tests/Qpyl/data/qmakefep/3hp.prm new file mode 100644 index 0000000..b3dc75c --- /dev/null +++ b/tests/Qpyl/data/qmakefep/3hp.prm @@ -0,0 +1,63 @@ +# Generated with q_ffld2q.py, version 0.5.5 +# Date: Fri May 12 10:04:46 2017 +# +[options] +name Q-OPLSAA +type AMBER +vdw_rule geometric !vdW combination rule +scale_14 0.5 !electrostatic 1-4 scaling factor +switch_atoms on +improper_potential periodic +improper_definition explicit + + +[atom_types] +CM_141 1103.5878 1103.5878 24.6673 780.3544 17.4424 12.011 # FFLD: alkene C (RH-C=) all atom +CO4_277 1802.2385 1802.2385 34.1758 1274.3751 24.1659 12.011 # FFLD: C: aldehyde - for C-alpha use 135 +HC6_146 69.5797 69.5797 4.9095 49.2003 3.4715 1.0079 # FFLD: alkene H (H-C=) all atom +HC7_146 49.2003 49.2003 3.4715 34.7899 2.4547 1.0079 # FFLD: H-alpha in aldehyde & formamide & formic acid +HO_240 0.0054 0.0054 0.0433 0.0038 0.0306 1.0079 # FFLD: H(O): alcohols +OH_168 690.3744 690.3744 23.86 488.1684 16.8716 15.999 # FFLD: O: enol +O_281 616.4387 616.4387 23.7692 435.888 16.8074 15.999 # FFLD: O: ketone, aldehyde, ester, acid + +[bonds] +CM_141 CM_141 1098.0 1.34 # FFLD: high 0 => 0 CM-CM ==> CM-CM +CM_141 CO4_277 640.0 1.462 # FFLD: high 0 => 0 CM-CO4 ==> CO4-CM +CM_141 HC6_146 680.0 1.08 # FFLD: high 0 => 0 CM-HC ==> HC-CM +CM_141 OH_168 1020.0 1.338 # FFLD: high 0 => 0 OH-CM ==> OH-CM +CO4_277 HC7_146 680.0 1.09 # FFLD: high 0 => 0 CO4-HC ==> HC-CO4 +CO4_277 O_281 1140.0 1.229 # FFLD: high 0 => 0 CO4-O ==> O-CO4 +HO_240 OH_168 1106.0 0.945 # FFLD: high 0 => 0 OH-HO ==> OH-HO + +[angles] +CM_141 CM_141 CO4_277 130.0 118.96 # FFLD: high 0 CM-CM-CO4 ==> CO4-CM-CM +CM_141 CM_141 HC6_146 70.0 120.0 # FFLD: high 0 CM-CM-HC ==> HC-CM-CM +CM_141 CM_141 OH_168 160.0 121.384 # FFLD: high 0 OH-CM-CM ==> OH-CM-CM +CM_141 CO4_277 HC7_146 80.0 115.75 # FFLD: high 0 CM-CO4-HC ==> HC-CO4-CM +CM_141 CO4_277 O_281 160.0 123.721 # FFLD: high 0 CM-CO4-O ==> O-CO4-CM +CM_141 OH_168 HO_240 140.0 107.457 # FFLD: high 0 CM-OH-HO ==> HO-OH-CM +CO4_277 CM_141 HC6_146 80.0 117.725 # FFLD: high 0 CO4-CM-HC ==> HC-CM-CO4 +HC6_146 CM_141 OH_168 120.0 109.77 # FFLD: high 0 OH-CM-HC ==> OH-CM-HC +HC7_146 CO4_277 O_281 70.0 123.0 # FFLD: high 0 O-CO4-HC ==> O-CO4-HC + +[torsions] +CM_141 CM_141 CO4_277 HC7_146 -0.2625 -3.0 0.0 1.0 # FFLD: high 0 CM-CM-CO4-HC ==> CM-CM-C-HC +CM_141 CM_141 CO4_277 HC7_146 1.6095 -2.0 180.0 1.0 # FFLD: high 0 CM-CM-CO4-HC ==> CM-CM-C-HC +CM_141 CM_141 CO4_277 HC7_146 -0.7965 1.0 0.0 1.0 # FFLD: high 0 CM-CM-CO4-HC ==> CM-CM-C-HC +CM_141 CM_141 CO4_277 O_281 1.0 2.0 180.0 1.0 # FFLD: high 0 CM-CM-CO4-O ==> CM-CM-C-O +CM_141 CM_141 OH_168 HO_240 -0.36 -3.0 0.0 1.0 # FFLD: high 0 HO-OH-CM-CM ==> HO-OH-CM-CM +CM_141 CM_141 OH_168 HO_240 1.2085 -2.0 180.0 1.0 # FFLD: high 0 HO-OH-CM-CM ==> HO-OH-CM-CM +CM_141 CM_141 OH_168 HO_240 -0.661 1.0 0.0 1.0 # FFLD: high 0 HO-OH-CM-CM ==> HO-OH-CM-CM +CO4_277 CM_141 CM_141 HC6_146 7.0 2.0 180.0 1.0 # FFLD: high 0 HC-CM-CM-CO4 ==> ??-CM-CM-?? +CO4_277 CM_141 CM_141 OH_168 7.0 2.0 180.0 1.0 # FFLD: high 0 OH-CM-CM-CO4 ==> ??-CM-CM-?? +HC6_146 CM_141 CM_141 HC6_146 7.0 2.0 180.0 1.0 # FFLD: high 0 HC-CM-CM-HC ==> ??-CM-CM-?? +HC6_146 CM_141 CM_141 OH_168 7.0 2.0 180.0 1.0 # FFLD: high 0 OH-CM-CM-HC ==> ??-CM-CM-?? +HC6_146 CM_141 CO4_277 HC7_146 0.931 2.0 180.0 1.0 # FFLD: high 0 HC-CM-CO4-HC ==> HC-CM-C-HC +HC6_146 CM_141 CO4_277 O_281 0.0 1.0 0.0 1.0 # FFLD: high 0 HC-CM-CO4-O ==> HC-CM-C-O +HC6_146 CM_141 OH_168 HO_240 1.197 2.0 180.0 1.0 # FFLD: high 0 HO-OH-CM-HC ==> HO-OH-CM-HC + +[impropers] +CM_141 CM_141 CO4_277 HC6_146 15.0 180.0 # FFLD: high C= double bonded +CM_141 CM_141 HC6_146 OH_168 15.0 180.0 # FFLD: high C= double bonded +CM_141 CO4_277 HC7_146 O_281 10.5 180.0 # FFLD: high carbonyl and analogs + diff --git a/tests/Qpyl/data/qmakefep/3hp.qmap b/tests/Qpyl/data/qmakefep/3hp.qmap new file mode 100644 index 0000000..849b9a8 --- /dev/null +++ b/tests/Qpyl/data/qmakefep/3hp.qmap @@ -0,0 +1,14 @@ +# q atom (q) PDB ID LIB ID (resname.name) +# or neighbour (n)? (resid.name) STATE 1 STATE 2 STATE 3 .... + +# Bromo propane +q 1.O1 3HP.O1 3H2.O1 +q 1.C1 3HP.C1 3H2.C1 +q 1.C2 3HP.C2 3H2.C2 +q 1.C3 3HP.C3 3H2.C3 +q 1.O2 3HP.O2 3H2.O2 +q 1.H1 3HP.H1 3H2.H1 +q 1.H2 3HP.H2 3H2.H2 +q 1.H3 3HP.H3 3H2.H3 +q 1.H4 3HP.H4 3H2.H4 + diff --git a/tests/Qpyl/data/qmakefep/3hp_start.pdb b/tests/Qpyl/data/qmakefep/3hp_start.pdb new file mode 100644 index 0000000..f0318c7 --- /dev/null +++ b/tests/Qpyl/data/qmakefep/3hp_start.pdb @@ -0,0 +1,9 @@ +ATOM 1 O1 3HP 1 -5.195 -1.200 1.484 +ATOM 2 C1 3HP 1 -5.021 -2.531 1.484 +ATOM 3 C2 3HP 1 -3.831 -3.166 1.484 +ATOM 4 C3 3HP 1 -2.530 -2.475 1.484 +ATOM 5 O2 3HP 1 -2.406 -1.250 1.484 +ATOM 6 H1 3HP 1 -4.331 -0.798 1.484 +ATOM 7 H2 3HP 1 -5.968 -3.052 1.484 +ATOM 8 H3 3HP 1 -3.808 -4.246 1.484 +ATOM 9 H4 3HP 1 -1.664 -3.137 1.484 diff --git a/tests/Qpyl/plotdata_test.py b/tests/Qpyl/plotdata_test.py new file mode 100644 index 0000000..1310904 --- /dev/null +++ b/tests/Qpyl/plotdata_test.py @@ -0,0 +1,42 @@ +######################### +# py.test test functions +######################### + +import re +import pytest + +from Qpyl.plotdata import PlotData, PlotDataError, PlotDataJSONDecoder + +def is_close(a, b, rel_tol=1e-09, abs_tol=0.0): + return abs(a-b) <= max(rel_tol * max(abs(a), abs(b)), abs_tol) + +class TestPlotData: + def test_decoder(self): + # decode json to PlotData + qaf_data = open("data/qaf.PlotData.json").read() + jsondec = PlotDataJSONDecoder() + plots = jsondec.decode(qaf_data) + assert len(plots) == 42 + + dgde = plots["dgde"] + assert dgde.xlabel == "E1-E2 [kcal/mol]" + assert dgde.ylabel == "Free energy [kcal/mol]" + assert dgde.zlabel == None + assert dgde.title == "Free energy profile" + assert dgde.plot_type == "line" + + sub1 = dgde.subplots["data/qfep.out.1"] + assert is_close(sub1["ydata"][0], 5.41) + assert is_close(sub1["xdata"][-1], 215.47) + + + def test_exporting(self): + # export PlotData object to xmgrace output + qaf_data = open("data/qaf.PlotData.json").read() + jsondec = PlotDataJSONDecoder() + plots = jsondec.decode(qaf_data) + sampling_data = plots["pts_egap"] + + ref_values = open("data/pts_egap.agr").read() + assert sampling_data.export_grace() == ref_values + diff --git a/tests/Qpyl/qanalyse_test.py b/tests/Qpyl/qanalyse_test.py new file mode 100644 index 0000000..7e666ad --- /dev/null +++ b/tests/Qpyl/qanalyse_test.py @@ -0,0 +1,51 @@ +######################### +# py.test test functions +######################### + +import re +import pytest + +from Qpyl.qanalysis import QAnalyseFeps +from Qpyl import plotdata + +class TestAnalyseFeps: + def test_plotdata(self): + # regression test, see if the data outputed is the same + ref_values = open("data/qaf.PlotData.json").read().strip() + + qfep_outs = ["data/qfep.out.1", + "data/qfep.out.2"] + qafs = QAnalyseFeps(qfep_outs, lra_lambdas=(1.0, 0.0)) + jsonenc = plotdata.PlotDataJSONEncoder(indent=2) + assert jsonenc.encode(qafs.plotdata) == ref_values + + def test_lra_stats(self): + # regression test, see if the data outputed is the same + qfep_outs = ["data/qfep.out.1", + "data/qfep.out.2"] + qafs = QAnalyseFeps(qfep_outs, lra_lambdas=(1.0, 0.0)) + assert str(qafs.lra_stats).split() == """E_type (E2-E1)_10_mean (E2-E1)_10_std (E2-E1)_01_mean (E2-E1)_01_std LRA_mean LRA_std REORG_mean REORG_std + EQtot 495.59 453.60 -307.57 136.64 94.01 158.48 401.58 295.12 + EQbond 223.15 233.99 -90.24 26.98 66.45 103.50 156.69 130.49 + EQang 164.00 111.67 -165.61 116.72 -0.81 2.52 164.80 114.20 + EQtor 0.78 0.17 -7.38 9.72 -3.30 4.78 4.08 4.95 + EQimp -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 + EQel 62.03 84.78 2.57 19.87 32.30 52.33 29.73 32.46 + EQvdW 45.73 22.90 -47.00 2.98 -0.63 9.96 46.36 12.94 + Eel_qq 36.90 51.12 1.83 17.50 19.36 34.31 17.53 16.81 + EvdW_qq 44.93 25.08 -45.86 4.68 -0.47 10.20 45.39 14.88 + Eel_qp 20.77 27.51 9.51 14.79 15.14 21.15 5.63 6.36 + EvdW_qp 0.77 2.23 -1.38 1.36 -0.31 0.43 1.07 1.79 + Eel_qw 4.36 6.16 -8.79 12.42 -2.21 3.13 6.57 9.29 + EvdW_qw 0.04 0.05 0.25 0.35 0.14 0.20 -0.11 0.15 + Eqrstr -0.07 0.10 0.07 0.10 + 0.00 0.00 -0.07 0.10""".split() + + def test_dg_all(self): + # regression test, see if the data outputed is the same + qfep_outs = ["data/qfep.out.1", + "data/qfep.out.2"] + qafs = QAnalyseFeps(qfep_outs, lra_lambdas=(1.0, 0.0)) + assert str(qafs.dg_all).split() == """Qfep_output dG* dG0 dG_lambda QCP_dG* QCP_dG0 QCP_dG_lambda QCP_mass_dG* QCP_mass_dG0 QCP_mass_dG_lambda ex_el_49_200_221_dG* ex_el_49_200_221_dG0 ex_el_49_200_221_dG_lambda ex_full_200_dG* ex_full_200_dG0 ex_full_200_dG_lambda ex_full_221_dG* ex_full_221_dG0 ex_full_221_dG_lambda ex_full_49_dG* ex_full_49_dG0 ex_full_49_dG_lambda ex_full_49_200_221_dG* ex_full_49_200_221_dG0 ex_full_49_200_221_dG_lambda ex_vdw_49_200_221_dG* ex_vdw_49_200_221_dG0 ex_vdw_49_200_221_dG_lambda + data/qfep.out.1 12.21 -6.44 -10.20 None None None None None None None None None None None None None None None None None None None None None None None None + data/qfep.out.2 23.98 -21.98 -46.71 23.31 -22.12 -48.33 23.60 -21.95 -47.31 10.64 -47.71 -83.24 25.82 -15.95 -38.98 9.77 -52.08 -88.85 23.28 -23.45 -48.75 10.69 -47.67 -83.16 24.04 -21.94 -46.63""".split() diff --git a/tests/Qpyl/qgeninp_test.py b/tests/Qpyl/qgeninp_test.py new file mode 100644 index 0000000..54eab65 --- /dev/null +++ b/tests/Qpyl/qgeninp_test.py @@ -0,0 +1,78 @@ +######################### +# py.test test functions +######################### + +import re +import pytest +import shutil +import os + +from Qpyl.qgeninp import genfeps, genrelax + +class TestGenFeps: + # TODO: needs more tests (see qscripts-cli test2) + + def test_genfeps(self, tmpdir): + # make inputs in temporary directory and compare to reference + try: + cwd = os.getcwd() + shutil.copytree("data/qgeninp/genfep.1", str(tmpdir.join("genfep.1"))) + tmpdir.join("genfep.1").chdir() + genfeps("genfeps.proc", "relax_003.inp", "relax", "random_name.list", + 51, 1, 0.5, "test_", False, pdb_file="probr_cl_start.pdb", + runscript_file="run_feps_q.sh") + + reference_files = os.listdir("test_000_ref") + generated_files = os.listdir("test_000") + for rf in reference_files: + if rf not in generated_files: + print "Missing file: ", rf + assert 0 + if ".re" in rf or ".top" in rf or ".sh" in rf: + continue + genstr = open(os.path.join("test_000", rf)).read() + refstr = open(os.path.join("test_000_ref", rf)).read() + genstr = re.sub("(\*|\!|#).*", "", genstr) + + if genstr != refstr: + print "File '{}' is bad.".format(rf) + assert genstr == refstr + except: + raise + finally: + os.chdir(cwd) + + +class TestGenRelax: + # TODO: needs more tests (see qscripts-cli test2) + + def test_genrelax(self, tmpdir): + # make inputs in temporary directory and compare to reference + try: + cwd = os.getcwd() + shutil.copytree("data/qgeninp/genrelax.1", str(tmpdir.join("genrelax.1"))) + tmpdir.join("genrelax.1").chdir() + genrelax("genrelax.proc", "test_relax", "top", + top_file="probr_cl.top", fep_file="probr_cl.fep", + runscript_file="run_relax_q.sh", + pdb_file="probr_cl_start.pdb") + + reference_files = os.listdir("test_relax_ref") + generated_files = os.listdir("test_relax") + for rf in reference_files: + if rf not in generated_files: + print "Missing file: ", rf + assert 0 + if ".re" in rf or ".top" in rf or ".sh" in rf: + continue + genstr = open(os.path.join("test_relax", rf)).read() + refstr = open(os.path.join("test_relax_ref", rf)).read() + genstr = re.sub("(\*|\!|#).*", "", genstr) + + if genstr != refstr: + print "File '{}' is bad.".format(rf) + assert genstr == refstr + except: + raise + finally: + os.chdir(cwd) diff --git a/tests/Qpyl/qmakefep_test.py b/tests/Qpyl/qmakefep_test.py new file mode 100644 index 0000000..52842b6 --- /dev/null +++ b/tests/Qpyl/qmakefep_test.py @@ -0,0 +1,22 @@ +######################### +# py.test test functions +######################### + + +import re +import pytest + +from Qpyl.qmakefep import make_fep, QMakeFepError + +class TestMakeFep: + def test_makefep(self): + libs = ["data/qmakefep/3hp.lib", "data/qmakefep/3h2.lib"] + fep_file_str = make_fep("data/qmakefep/3hp.qmap", + "data/qmakefep/3hp_start.pdb", + "oplsaa", + ["data/qmakefep/3hp.prm",], + libs) + fep_file_str = re.sub("(\*|\!|#).*", "", fep_file_str) + ref_fep = open("data/qmakefep/3hp.fep.tmplt.gen").read() + assert fep_file_str == ref_fep +