Merge pull request #191 from akohlmey/updated-charmm2lammps (ab92529b) · Commits · 郑智淋 / lammps

tools/ch2lmp/README

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Original line number	Diff line number	Diff line
		# Created by charmm2lammps v1.6.2 on Fri Jun 3 14:07:02 MDT 2005
		# Created by charmm2lammps v1.9.0 on Mon Oct 3 06:55:39 EDT 2016

		units real
		neigh_modify delay 2 every 1
		@@ -9,21 +9,23 @@ angle_style charmm
		dihedral_style charmm
		improper_style harmonic

		pair_style lj/charmm/coul/long 8 10
		pair_style lj/charmm/coul/long 8 12
		pair_modify mix arithmetic
		kspace_style pppm 1e-4
		kspace_style pppm 1e-6

		read_data 1ac7.data

		special_bonds charmm
		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

		thermo 1
		thermo_style multi
		timestep 0.5

		minimize 0.0 0.0 1000 10000

		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 10 1ac7.restart1 1ac7.restart2
		dump 1 all atom 10 1ac7.dump
		dump_modify 1 image yes scale yes

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