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lammps/bench-accel/bench_sdk-coul/in.sdk-coul
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in.sdk-coul
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# coarse grained SDS surfactant monolayer
units real
dimension 3
atom_style full
processors * * 1
read_data data.sdk-coul
pair_style hybrid/overlay lj/sdk 15.0 coul/long 25.0
bond_style harmonic
angle_style sdk
special_bonds lj/coul 0.0 0.0 1.0
mass 1 96.0576 # SO4
mass 2 42.0804 # CM
mass 3 43.0883 # CT
mass 4 77.0342 # SOD
mass 5 54.0460 # W
pair_coeff 1 1 coul/long # SO4 SO4
pair_coeff 1 4 coul/long # SO4 SOD
pair_coeff 4 4 coul/long # SOD SOD
pair_coeff 1 1 lj/sdk lj9_6 0.7000 4.3210 # SO4 SO4
pair_coeff 1 2 lj/sdk lj9_6 0.3830 4.4135 # SO4 CM
pair_coeff 1 3 lj/sdk lj9_6 0.4050 4.4530 # SO4 CT
pair_coeff 1 4 lj/sdk lj12_4 1.1000 4.1000 # SO4 SOD
pair_coeff 1 5 lj/sdk lj12_4 1.1000 4.1000 # SO4 W
pair_coeff 2 2 lj/sdk lj9_6 0.4200 4.5060 # CM CM
pair_coeff 2 3 lj/sdk lj9_6 0.4440 4.5455 # CT CM
pair_coeff 2 4 lj/sdk lj12_4 0.3400 4.4385 # SOD CM
pair_coeff 2 5 lj/sdk lj12_4 0.3400 4.4385 # W CM
pair_coeff 3 3 lj/sdk lj9_6 0.4690 4.5850 # CT CT
pair_coeff 3 4 lj/sdk lj12_4 0.3600 4.4780 # SOD CT
pair_coeff 3 5 lj/sdk lj12_4 0.3600 4.4780 # W CT
pair_coeff 4 4 lj/sdk lj12_4 0.3500 4.3710 # SOD SOD
pair_coeff 4 5 lj/sdk lj12_4 0.8950 4.3710 # SOD W
pair_coeff 5 5 lj/sdk lj12_4 0.8950 4.3710 # W W
bond_coeff 1 11.0000 3.6300 # SO4 CM
bond_coeff 2 6.1600 3.6400 # CM CM
bond_coeff 3 6.1600 3.6500 # CM CT
angle_coeff 1 1.1000 178.0000 # SO4 CM CM
angle_coeff 2 1.1900 173.0000 # CM CM CM
angle_coeff 3 1.1900 175.0000 # CM CM CT
group charged type 1 4
atom_modify first charged
kspace_style pppm/cg 0.00001
kspace_modify order 3
communicate multi
neighbor 2.0 multi
neigh_modify delay 4 every 2 check yes
timestep 10.0
fix 1 all nvt temp 310.0 310.0 100.0
thermo 10
run 100
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