forked from lijiext/lammps
40 lines
634 B
Plaintext
40 lines
634 B
Plaintext
# SPC/E water box benchmark
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units real
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atom_style full
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read_data data.spce
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replicate 2 4 1
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pair_style lj/cut/coul/long 9.8 9.8
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kspace_style pppm 1.0e-4
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pair_coeff 1 1 0.15535 3.166
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pair_coeff * 2 0.0000 0.0000
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bond_style harmonic
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angle_style harmonic
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dihedral_style none
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improper_style none
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bond_coeff 1 1000.00 1.000
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angle_coeff 1 100.0 109.47
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special_bonds lj/coul 0.0 0.0 0.5
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neighbor 2.0 bin
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neigh_modify every 1 delay 10 check yes
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fix 1 all shake 0.0001 20 0 b 1 a 1
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fix 2 all nvt temp 300.0 300.0 100.0
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velocity all create 300 432567 dist uniform
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timestep 2.0
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thermo_style one
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thermo 50
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run 100
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