37 lines
859 B
Plaintext
37 lines
859 B
Plaintext
# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:46:18 EST 2018
|
|
# Command: charmm2lammps.pl -water -ions -border=2.0 all27_na 1ac7
|
|
|
|
units real
|
|
neigh_modify delay 2 every 1
|
|
|
|
atom_style full
|
|
bond_style harmonic
|
|
angle_style charmm
|
|
dihedral_style charmm
|
|
improper_style harmonic
|
|
|
|
pair_style lj/charmm/coul/long 8 12
|
|
pair_modify mix arithmetic
|
|
kspace_style pppm 1e-6
|
|
|
|
read_data 1ac7.data
|
|
|
|
special_bonds charmm
|
|
thermo 10
|
|
thermo_style multi
|
|
timestep 1.0
|
|
|
|
minimize 0.0 0.0 50 200
|
|
|
|
reset_timestep 0
|
|
fix 1 all nve
|
|
fix 2 all shake 1e-6 500 0 m 1.0 a 93
|
|
velocity all create 0.0 12345678 dist uniform
|
|
|
|
restart 500 1ac7.restart1 1ac7.restart2
|
|
dump 1 all atom 100 1ac7.dump
|
|
dump_modify 1 image yes scale yes
|
|
|
|
thermo 100
|
|
run 1000
|