run.in.nvt
b0dec93ffb44lammm-master-deprecated

run.in.nvt
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			# -- Init Section --

			include system.in.init

			# -- Atom Definition Section --

			read_data system.data

			# -- Settings Section --

			include system.in.settings

			# -- Run Section --


			timestep 2.0
			dump 1 all custom 2500 traj_nvt.lammpstrj id mol type x y z ix iy iz

			# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve".
			# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.)

			fix fxlan all langevin 300.0 300.0 5000.0 48279
			fix fxnve all nve


			thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
			thermo 2500 # time interval for printing out "thermo" data

			run 20000000

			write_data system_after_nvt.data