forked from lijiext/lammps
40 lines
1.0 KiB
Plaintext
40 lines
1.0 KiB
Plaintext
# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:50:21 EST 2018
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# Command: charmm2lammps.pl -border=2.0 -cmap=36 -ions -water all36_prot 1gb1
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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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# Modify following line to point to the desired CMAP file
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fix cmap all cmap charmm36.cmap
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fix_modify cmap energy yes
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read_data 1gb1.data fix cmap crossterm CMAP
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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 112
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velocity all create 0.0 12345678 dist uniform
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restart 500 1gb1.restart1 1gb1.restart2
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dump 1 all atom 100 1gb1.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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