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units real
atom_style full
read_data data.spce
pair_style hybrid/overlay coul/cut 12.0 python 12.0
pair_coeff * * coul/cut
pair_coeff * * python py_pot.LJCutSPCE OW NULL
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
special_bonds lj/coul 0.0 0.0 1.0
neighbor 2.0 bin
fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 100.0
# create combined lj/coul table for all atom types
# generate tabulated potential from python variant
pair_write 1 1 2000 rsq 0.1 12 spce.table OW-OW -0.8472 -0.8472
pair_write 1 2 2000 rsq 0.1 12 spce.table OW-HW -0.8472 0.4236
pair_write 2 2 2000 rsq 0.1 12 spce.table HW-HW 0.4236 0.4236
# switch to tabulated potential
pair_style table linear 2000 pppm
pair_coeff 1 1 spce.table OW-OW
pair_coeff 1 2 spce.table OW-HW
pair_coeff 2 2 spce.table HW-HW
thermo 10
run 100
shell rm spce.table
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