forked from lijiext/lammps
36 lines
836 B
Plaintext
36 lines
836 B
Plaintext
# Created by charmm2lammps v1.8.2.6 beta on Thu Mar 3 20:56:57 EST 2016
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units real
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neigh_modify delay 2 every 1
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#newton off
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boundary p p p
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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 charmmfsw
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improper_style harmonic
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pair_style lj/charmmfsw/coul/charmmfsh 8 12
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pair_modify mix arithmetic
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fix cmap all cmap charmm22.cmap
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fix_modify cmap energy yes
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read_data gagg.data fix cmap crossterm CMAP
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special_bonds charmm
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fix 1 all nve
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#fix 1 all nvt temp 300 300 100.0
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#fix 2 all shake 1e-9 500 0 m 1.0
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velocity all create 0.0 12345678 dist uniform
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thermo 1000
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thermo_style custom step ecoul evdwl ebond eangle edihed f_cmap eimp
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timestep 2.0
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run 100000
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