run.in.nvt
9a0e9670fb05master

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

			include system.in.init

			# -- Atom Definition Section --

			# read_data system.data <-- commenting out
			# Use the pressure-equilibrated restart file instead:
			read_restart system_after_npt.rst


			# -- Settings Section --

			include system.in.settings

			# -- Run Section --


			timestep 10.0 # The time-step in Watson et. al 2011 was 0.002*3ps = 6fs
			dump 1 all custom 20000 traj_nvt.lammpstrj id mol type x y z ix iy iz


			thermo_style custom step temp pe etotal vol epair ebond eangle
			thermo 1000 # time interval for printing out "thermo" data


			fix fxlan all langevin 300.0 300.0 120 48279
			fix fxnve all nve

			# Note: The energy scale "epsilon" = 2.75kJ/mole = 330.7485200981 Kelvin*kB.
			# So a temperature of 300.0 Kelvin corresponds to 0.907033536873*epsilon.
			# Note: The langevin damping parameter "120" corresponds to
			# the 0.12ps damping time used in Watson et. al JCP 2011.

			#restart 1000000

			run 20000000

			write_restart system_after_nvt.rst