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Clarified some points in in.molecular example

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Max Veit
2017-07-22 14:40:33 +01:00
parent 1af937e99d
commit 1afab981b0
1 changed files with 6 additions and 0 deletions
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6
examples/USER/quip/in.molecular
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@ -6,6 +6,11 @@ timestep 0.0001 # 0.1 fs
read_data methane-box-8.data
# DISCLAIMER: This potential mixes parameters from methane and silane
# potentials and is NOT intended to be a realistic representation of either
# system. It is meant to demonstrate the use of hybrid QUIP/LAMMPS potentials,
# including the use of separate 'special_bonds' settings.
pair_style hybrid/overlay lj/cut 8.0 quip
# exclusion setting for quip; cannot be exactly 1.0 1.0 1.0,
@ -13,6 +18,7 @@ pair_style hybrid/overlay lj/cut 8.0 quip
special_bonds lj/coul 0.999999999 0.999999999 0.999999999
# Intermolecular: OPLS (JACS 118 (45), p. 11225 (1996))
# Coulomb interactions ommitted for simplicity
pair_coeff 1 1 lj/cut 0.0028619844 3.5 # CT
pair_coeff 2 2 lj/cut 0.0013009018 2.5 # HC
pair_coeff 1 2 lj/cut 0.0019295487 2.95