forked from lijiext/lammps
37 lines
729 B
Plaintext
37 lines
729 B
Plaintext
# Solvated 5-mer peptide
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units real
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dimension 3
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atom_style angle
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# enforce that in z-direction there is only one
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# processor (could be two) for optimal performance
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processors * * 1
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# read topology and force field
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pair_style lj/sdk 15.0
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bond_style harmonic
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angle_style harmonic
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special_bonds lj/coul 0.0 0.0 1.0
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read_data data.pegc12e8.gz
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neighbor 3.0 bin
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neigh_modify delay 5
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timestep 5.0
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#dump 1 all xtc 200 pegc12e8-1.xtc
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#dump_modify 1 unwrap yes
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#dump 2 all dcd 200 pegc12e8-1.dcd unwrap
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#dump_modify 2 unwrap yes
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velocity all create 303.0 46659 mom yes rot yes dist gaussian
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fix 1 all nvt temp 303.0 303.0 100.0
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thermo_style multi
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thermo 200
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run 1000
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#write_restart pegc12e8-1.restart
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