forked from lijiext/lammps
32 lines
735 B
Plaintext
32 lines
735 B
Plaintext
units real
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neigh_modify delay 0 every 1 check yes
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atom_style full
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bond_style harmonic
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angle_style harmonic
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pair_style lj/cut/coul/long 10.0
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pair_modify mix arithmetic
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kspace_style pppm 1e-4
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special_bonds amber
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atom_modify sort 0 0
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read_data data.water
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timestep 1.
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dump 1 all custom 1 dump.lammpstrj id element xu yu zu
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dump 2 all custom 1 dump.force id element fx fy fz
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dump 3 all xyz 1 dump.xyz
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dump_modify 1 element O H
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dump_modify 2 element O H
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thermo_style multi
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thermo 1
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group wat id 25:27
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fix 1 wat qmmm
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fix 2 all nvt temp 300.0 300.0 70.0
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fix 3 all shake 0.0001 20 0 b 1 a 1
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