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pars.txt
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pars.txt
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# BONDHARM
#---------
BONDHARM:UNIT K kjmol/A**2
BONDHARM:UNIT R0 A
BONDHARM:PARS H1_n N3 4.1645524453e+03 1.0246931776e+00
# BENDAHARM
#----------
BENDAHARM:UNIT K kjmol/rad**2
BENDAHARM:UNIT THETA0 deg
BENDAHARM:PARS H1_n N3 H1_n 3.3770180977e+02 1.0417265544e+02
# SQOOPDIST
#----------
SQOOPDIST:UNIT K kjmol/A**4
SQOOPDIST:UNIT D0 A**2
SQOOPDIST:PARS H1_n H1_n H1_n N3 2.9152308037e+01 5.6225686721e+00
# Cross
#------
Cross:UNIT KSS kjmol/angstrom**2
Cross:UNIT KBS0 kjmol/(angstrom*rad)
Cross:UNIT KBS1 kjmol/(angstrom*rad)
Cross:UNIT R0 angstrom
Cross:UNIT R1 angstrom
Cross:UNIT THETA0 deg
Cross:PARS H1_n N3 H1_n -4.0297219155e+01 1.2044509670e+02 1.2044509670e+02 1.0217511358e+00 1.0217511358e+00 1.0594536883e+02
#Fixed charges
#---------------
FIXQ:UNIT Q0 e
FIXQ:UNIT P e
FIXQ:UNIT R angstrom
FIXQ:SCALE 1 1.0
FIXQ:SCALE 2 1.0
FIXQ:SCALE 3 1.0
FIXQ:DIELECTRIC 1.0
# Atomic parameters
# ----------------------------------------------------
# KEY label Q_0A R_A
# ----------------------------------------------------
FIXQ:ATOM N3 0.0000000000 1.1039000000
FIXQ:ATOM H1_n 0.0000000000 0.7309000000
# Bond parameters
# ----------------------------------------------------
# KEY label0 label1 P_AB
# ----------------------------------------------------
FIXQ:BOND H1_n N3 0.3816559688