run.in.npt
ceb4da003907lammm-master-deprecated

run.in.npt
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			# ------------------------------- Initialization 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.
			# fSHAKE was defined in system.in.settings. It is incompatible with "minimize".
			unfix fSHAKE
			minimize 1.0e-5 1.0e-7 100000 400000
			# Now read "system.in.settings" in order to redefine fSHAKE again:
			include system.in.settings

			# -- simulation protocol --


			timestep 2.0
			dump 1 all custom 200 traj_npt.lammpstrj id mol type x y z ix iy iz
			fix fxnpt all npt temp 400.0 400.0 100.0 iso 1.0 1.0 1000.0 drag 1.0

			thermo 100
			#thermo_modify flush yes

			run 20000

			write_restart system_after_npt.rst