forked from lijiext/lammps
94 lines
3.8 KiB
Plaintext
94 lines
3.8 KiB
Plaintext
# Ionic surfactant system: S12S
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units lj
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dimension 3
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atom_style full
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read_data data.gauss-diel
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pair_style hybrid/overlay &
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lj/cut 3.5 &
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lj/cut/coul/long 8.0 &
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gauss/cut 3.4 &
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coul/diel 2.5
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pair_modify shift yes
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dielectric 0.4255
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kspace_style pppm 0.0001
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kspace_modify mesh 30 30 30 order 3
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bond_style harmonic
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angle_style harmonic
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dihedral_style opls
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pair_coeff 1 1 lj/cut/coul/long 0.5 1.775 3.268 # HG HG
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pair_coeff 1 1 gauss/cut 0.1 2.549 0.1525
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pair_coeff 1 2 lj/cut 0.31623 1.5329 1.7206 # HG CM
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pair_coeff 1 3 lj/cut 0.31623 1.5329 1.7206 # HG CT
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pair_coeff 1 4 lj/cut/coul/long 0.05 1.75 4.375 # HG CI
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pair_coeff 1 4 gauss/cut 0.2805 1.45 0.112
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pair_coeff 1 4 coul/diel 78. 1.375 0.112
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pair_coeff 2 2 lj/cut 0.2000 1.2910 3.2275 # CM CM
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pair_coeff 2 3 lj/cut 0.2000 1.2910 3.2275 # CM CT
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pair_coeff 2 4 lj/cut 0.4472 1.1455 1.28585 # CM CI
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pair_coeff 3 3 lj/cut 1.95 1.291 3.2275 # CT CT
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pair_coeff 3 4 lj/cut 0.4472 1.1455 1.28585 # CT CI
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pair_coeff 4 4 lj/cut/coul/long 1.0 10. 1.12246 # CI CI
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bond_coeff 1 12650.0000 0.7500 # HG CM FROM TOP
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bond_coeff 2 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 3 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 4 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 5 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 6 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 7 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 8 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 9 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 10 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 11 12650.0000 0.5000 # CM CM FROM TOP
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bond_coeff 12 12650.0000 0.5000 # CM CT FROM TOP
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angle_coeff 1 85.7600 109.5000 # HG CM CM FROM TOP
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angle_coeff 2 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 3 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 4 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 5 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 6 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 7 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 8 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 9 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 10 85.7600 111.0000 # CM CM CM FROM TOP
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angle_coeff 11 85.7600 111.0000 # CM CM CT FROM TOP
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dihedral_coeff 1 5.7431 -2.53241 5.0742 0.0 # HG CM CM CM FROM TOP
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dihedral_coeff 2 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
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dihedral_coeff 3 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
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dihedral_coeff 4 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
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dihedral_coeff 5 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
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dihedral_coeff 6 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
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dihedral_coeff 7 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
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dihedral_coeff 8 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
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dihedral_coeff 9 5.7431 -2.53241 5.0742 0.0 # CM CM CM CM FROM TOP
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dihedral_coeff 10 5.7431 -2.53241 5.0742 0.0 # CM CM CM CT FROM TOP
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timestep 0.002
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reset_timestep 0
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group cions type 4
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group sds subtract all cions
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velocity all create 1. 87287 dist gaussian
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neighbor 1.5 multi
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neigh_modify exclude molecule sds
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neigh_modify every 5 delay 0 check yes
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fix 1 all nve/limit 0.2
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fix 2 all langevin 1.0 1.0 0.05 18273
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thermo_style multi
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thermo 500
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run 2000
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