run.in.npt
12150ffa7397lammm-devel

run.in.npt
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			# run.in.npt
			#
			# -- Usage --
			#
			# lmp_linux -i run.in.npt
			# (assuming lmp_linux is the name of your lammps binary)
			#
			# -- Prerequisite Input Files: --
			# systen.data, system.in.init, system.in.settings, system.in.sw
			#
			# You can generate these files with this command:
			# moltemplate.sh -a "@atom:/WatMW/mW 1" system.lt
			# ---------------------------------

			# ----- Init Section -----


			include system.in.init


			# ----- Atom Definition Section -----


			read_data system.data


			# ----- Settings Section -----


			include system.in.settings


			# ----- Run Section -----



			# -- minimization protocol --

			# Note: The minimization step is not necessary in this example. However
			# in general, it's always a good idea to minimize the system beforehand.

			minimize 1.0e-5 1.0e-7 100000 400000


			# -- simulation protocol --


			timestep 2.0 # <- This can be increased to 5.0 or 10.0 for bulk water
			dump 1 all custom 500 traj_npt.lammpstrj id mol type x y z ix iy iz
			fix fxnpt all npt temp 300.0 300.0 100.0 iso 1.0 1.0 1000.0 drag 1.0


			thermo_style custom step temp pe etotal press vol epair ebond eangle edihed
			thermo 500 # time interval for printing out "thermo" data

			run 200000

			write_data system_after_npt.data

			# (The "write_restart" and "read_restart" commands were buggy in 2012,
			# but they should work also.)