forked from lijiext/lammps
30 lines
813 B
Plaintext
30 lines
813 B
Plaintext
# Solvated 5-mer peptide
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# Demonstrating temper/npt
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units real
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atom_style full
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pair_style lj/charmm/coul/long 8.0 10.0 10.0
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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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kspace_style pppm 0.0001
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read_data data.peptide
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neighbor 2.0 bin
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neigh_modify delay 5
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timestep 2.0
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thermo_style custom step temp epair emol etotal press density
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thermo 50
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variable temper_T world 275 280 285 290 295 300 305 310
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variable rep world 0 1 2 3 4 5 6 7
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fix myfix all npt temp ${temper_T} ${temper_T} 100.0 iso 1 1 1000
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run 500
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temper/npt 2000 100 ${temper_T} myfix 0 58728 1
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fix 2 all shake 0.0001 10 100 b 4 6 8 10 12 14 18 a 31
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group peptide type <= 12
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