33 lines
790 B
Plaintext
33 lines
790 B
Plaintext
variable ibead uloop 8 pad
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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 11 12
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pair_modify mix arithmetic
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kspace_style pppm 1e-4
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read_data system.data
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#read_restart system_${ibead}.rest1
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special_bonds charmm
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fix 1 all pimd/nvt method nmpimd fmass 1.0 temp 300.0 nhc 4 sp 2.0
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thermo 10
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thermo_style custom step temp pe etotal f_1[1] f_1[2] f_1[3]
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thermo_modify colname f_1[1] espring colname f_1[2] T_ring colname f_1[3] virial
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timestep 0.08
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# restart 100 system_${ibead}.rest1 system_${ibead}.rest2
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group prot id <= 256
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# dump 1 prot dcd 100 prot_${ibead}.dcd
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run 200
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