in.nm_coul
79922fb24136lammm-master-deprecated

in.nm_coul
View Options

			# 3d Lennard-Jones melt

			units real
			atom_style charge

			lattice fcc 8.0
			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


			mass 1 20.0
			set type 1 charge 1.0
			set type 2 charge -1.0

			velocity all create 3000.0 87287 loop geom

			pair_style nm/cut/coul/cut 12.0
			pair_coeff * * 0.01 5.4 8.0 7.0

			neighbor 2.3 bin
			neigh_modify delay 2 every 1

			fix 1 all nve

			thermo 10

			run 100