in.run-metal-on
b9655b947b77lammm-master-deprecated

in.run-metal-on
View Options

			#Input file for CO2
			boundary p p p
			units metal
			atom_style full
			read_data initial.conf
			mass 1 12.0107
			mass 2 15.9994
			pair_style lj/charmm/coul/long 16.0 18.0 18.0
			kspace_style pppm 5.0e-5
			pair_coeff 1 1 0.0023266827 2.800
			pair_coeff 1 2 0.0039798693 2.925
			pair_coeff 2 2 0.0068077011 3.050
			velocity all create 300.0 234324324 dist gaussian mom yes rot yes
			thermo_style multi
			thermo 100
			thermo_modify norm no

			fix 1 all rigid/nvt molecule temp 300.0 300.0 0.1 torque * off off off
			#dump 1 all dcd 50 co2.dcd
			#dump_modify 1 unwrap yes
			timestep 0.001
			run 1000