in.melt-lj-charmm-coul-charmm-omp
d6b1a9d13323efficient_neuronet

in.melt-lj-charmm-coul-charmm-omp
View Options

			# 3d Lennard-Jones melt

			units lj
			atom_style full

			lattice sc 0.8442
			region box block 0 20 0 20 0 20
			create_box 2 box
			create_atoms 1 box
			create_atoms 2 box
			group cation type 1
			group anion type 2
			mass * 1.0
			displace_atoms anion move 0.5 0.5 0.5 units lattice

			velocity all create 3.0 87287

			pair_style lj/charmm/coul/charmm 2.0 2.5
			pair_coeff * * 1.0 1.0

			#kspace_style pppm 1.0e-4

			neighbor 0.3 bin
			neigh_modify every 20 delay 0 check no
			set atom 1 charge 1.0
			set atom 2 charge -1.0

			fix 1 all nve

			thermo 50
			run 250