in.melt-lj-gromacs-coul-gromacs-omp
b9655b947b77lammm-master

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

			# 3d Lennard-Jones melt

			units lj
			atom_style full

			lattice fcc 0.8442
			region box block 0 20 0 20 0 20
			create_box 1 box
			create_atoms 1 box
			mass 1 1.0

			velocity all create 3.0 87287

			pair_style lj/gromacs/coul/gromacs/omp 2.0 2.5
			pair_coeff 1 1 1.0 1.0

			neighbor 0.3 bin
			neigh_modify every 20 delay 0 check no

			fix 1 all nve

			dump id all atom 50 dump.melt

			thermo 50
			run 250