QM/MM update

Liu-group · Feb 22, 2022 · 65cf228 · 65cf228
1 parent 98c44d2
commit 65cf228
Showing 1 changed file with 5 additions and 13 deletions.
diff --git a/autosolvate/generatetrajs.py b/autosolvate/generatetrajs.py
@@ -258,9 +258,8 @@ def writeQMMMTemplate(spinmult=1,charge=0,functional="b3lyp"):
         f.write("dispersion   yes\n")
         f.write("scf          diis+a\n")
         f.write("threall      1e-13\n")
-        f.write("convthre     2e-5\n")
-        f.write("xtol         1-4\n")
-        f.write("dftd         no\n")
+        f.write("convthre     1e-6\n")
+        f.write("xtol         1e-4\n")
         f.write("maxit        200\n")
         f.write("dftgrid      1\n")
         f.write("charge       "+str(charge)+"\n")
@@ -287,21 +286,14 @@ def writeQMMMMinInput(stepsqmmmmin=250):
         f = open("qmmmmin.in","w")
         f.write("gpr QMMM Min\n")
         f.write(" &cntrl\n")
-        f.write("  imin   = 0,\n")
+        f.write("  imin   = 1,\n")
+        f.write("  maxcyc = 2000,\n")
+        f.write("  ncyc   = 1000,\n")
         f.write("  irest  = 0, ! 0- new simulation 1- restart\n")
         f.write("  ntx    = 1, ! 1-read in coordinates, but not velocity, 5-both\n")
         f.write("  cut    = 8.0,\n")
         f.write("  ig     = -1, !random seed\n")
-        f.write("  ntc    = 2, ntf    = 2, !Shake is used for solvent\n")
         f.write("  ntb    = 1,\n")
-        f.write("  tempi  = 0,\n")
-        f.write("  temp0  = 0,\n")
-        f.write("  ntt    = 3, ! 1=rescale 3=Langevin dynamics 7-bussi\n")
-        f.write("  vrand  = 1,\n")
-        f.write("  tautp  = 0.01,\n")
-        f.write("  gamma_ln = 500.0, !Langevin dynamics collision frequency\n")
-        f.write("  nstlim = "+str(stepsqmmmmin)+",  !num steps\n")
-        f.write("  dt = 0.0001,  !in ps\n")
         f.write("  ntpr   = 1, !print detials to log every step\n")
         f.write("  ntwx   = 1, !write coordinates to mdcrd every step\n")
         f.write("  ntwr   = 1, !write restart file every step\n")