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lammps/examples/USER/openmp/in.gauss-diel-omp
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in.gauss-diel-omp
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# Ionic surfactant system: S12S
units lj
dimension 3
atom_style full
read_data data.gauss-diel
pair_style hybrid/overlay &
lj/cut/omp 3.5 &
coul/long/omp 25.0 &
gauss/cut/omp 3.4 &
coul/diel/omp 2.5
pair_modify shift yes
dielectric 0.4255
kspace_style pppm/cg 0.0001
#kspace_style ewald/omp 0.0001
kspace_modify mesh 12 12 12 order 3
bond_style harmonic
angle_style harmonic
dihedral_style opls
pair_coeff 1 1 lj/cut/omp 0.5 1.775 3.268 # HG HG
pair_coeff 1 1 coul/long/omp # HG HG
pair_coeff 1 1 gauss/cut/omp 0.1 2.549 0.1525
pair_coeff 1 2 lj/cut/omp 0.31623 1.5329 1.7206 # HG CM
pair_coeff 1 3 lj/cut/omp 0.31623 1.5329 1.7206 # HG CT
pair_coeff 1 4 lj/cut/omp 0.05 1.75 4.375 # HG CI
pair_coeff 1 4 coul/long/omp # HG CI
pair_coeff 1 4 gauss/cut/omp 0.2805 1.45 0.112
pair_coeff 1 4 coul/diel/omp 78. 1.375 0.112
pair_coeff 2 2 lj/cut/omp 0.2000 1.2910 3.2275 # CM CM
pair_coeff 2 3 lj/cut/omp 0.2000 1.2910 3.2275 # CM CT
pair_coeff 2 4 lj/cut/omp 0.4472 1.1455 1.28585 # CM CI
pair_coeff 3 3 lj/cut/omp 1.95 1.291 3.2275 # CT CT
pair_coeff 3 4 lj/cut/omp 0.4472 1.1455 1.28585 # CT CI
pair_coeff 4 4 lj/cut/omp 1.0 10. 1.12246 # CI CI
pair_coeff 4 4 coul/long/omp # CI CI
bond_coeff 1 12650.0000 0.7500 # HG CM FROM TOP
bond_coeff 2 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 3 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 4 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 5 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 6 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 7 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 8 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 9 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 10 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 11 12650.0000 0.5000 # CM CM FROM TOP
bond_coeff 12 12650.0000 0.5000 # CM CT FROM TOP
angle_coeff 1 85.7600 109.5000 # HG CM CM FROM TOP
angle_coeff 2 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 3 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 4 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 5 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 6 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 7 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 8 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 9 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 10 85.7600 111.0000 # CM CM CM FROM TOP
angle_coeff 11 85.7600 111.0000 # CM CM CT FROM TOP
dihedral_coeff 1 5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP
dihedral_coeff 2 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 3 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 4 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 5 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 6 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 7 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 8 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 9 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
dihedral_coeff 10 5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP
timestep 0.002
reset_timestep 0
group cions type 4
group sds subtract all cions
velocity all create 1. 87287 dist gaussian
neighbor 1.5 multi
communicate multi
neigh_modify exclude molecule sds
neigh_modify every 5 delay 0 check yes
fix 1 all nve/limit 0.2
fix 2 all langevin 1.0 1.0 0.05 18273
thermo_style multi
thermo 500
run 2000
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