forked from lijiext/lammps
44 lines
1.3 KiB
Plaintext
44 lines
1.3 KiB
Plaintext
# coarse grained SDS surfactant monolayer
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units real
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dimension 3
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atom_style full
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processors * * 1
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pair_style lj/sdk/coul/long 15.0
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bond_style harmonic
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angle_style sdk
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special_bonds lj/coul 0.0 0.0 1.0
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read_data data.sds.gz
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pair_coeff 1 1 lj9_6 0.7000 4.3210 # SO4 SO4
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pair_coeff 1 2 lj9_6 0.3830 4.4135 # SO4 CM
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pair_coeff 1 3 lj9_6 0.4050 4.4530 # SO4 CT
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pair_coeff 1 4 lj12_4 1.1000 4.1000 # SO4 SOD
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pair_coeff 1 5 lj12_4 1.1000 4.1000 # SO4 W
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pair_coeff 2 2 lj9_6 0.4200 4.5060 # CM CM
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pair_coeff 2 3 lj9_6 0.4440 4.5455 # CT CM
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pair_coeff 2 4 lj12_4 0.3400 4.4385 # SOD CM
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pair_coeff 2 5 lj12_4 0.3400 4.4385 # W CM
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pair_coeff 3 3 lj9_6 0.4690 4.5850 # CT CT
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pair_coeff 3 4 lj12_4 0.3600 4.4780 # SOD CT
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pair_coeff 3 5 lj12_4 0.3600 4.4780 # W CT
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pair_coeff 4 4 lj12_4 0.3500 4.3710 # SOD SOD
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pair_coeff 4 5 lj12_4 0.8950 4.3710 # SOD W
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pair_coeff 5 5 lj12_4 0.8950 4.3710 # W W
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kspace_style pppm/cg 0.00001
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kspace_modify order 3
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neighbor 2.0 bin
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neigh_modify delay 4 every 2 check yes
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timestep 10.0
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fix 1 all nvt temp 310.0 310.0 100.0
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thermo 10
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run 100
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