37 lines
859 B
Plaintext
37 lines
859 B
Plaintext
# Created by charmm2lammps v1.9.1 on Wed Oct 5 18:18:20 EDT 2016
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# Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
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units real
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neigh_modify delay 2 every 1
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atom_style full
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bond_style harmonic
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angle_style charmm
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dihedral_style charmm
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improper_style harmonic
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pair_style lj/charmm/coul/long 8 12
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pair_modify mix arithmetic
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kspace_style pppm 1e-6
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read_data 1ac7.data
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special_bonds charmm
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thermo 10
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thermo_style multi
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timestep 1.0
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minimize 0.0 0.0 50 200
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reset_timestep 0
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fix 1 all nve
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fix 2 all shake 1e-6 500 0 m 1.0 a 93
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velocity all create 0.0 12345678 dist uniform
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restart 500 1ac7.restart1 1ac7.restart2
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dump 1 all atom 100 1ac7.dump
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dump_modify 1 image yes scale yes
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thermo 100
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run 1000
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