run.in.min
12150ffa7397lammm-devel

run.in.min
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			# -------- REQUIREMENTS: ---------
			# 1) This example requires the "USER-MISC" package. (Use "make yes-USER-MISC")
			# http://lammps.sandia.gov/doc/Section_start.html#start_3
			# 2) It also may require additional features and bug fixes for LAMMPS.
			# So, after typing "make yes-user-misc" in to the shell, ...
			# be sure to download and copy the "additional_lammps_code" from
			# http://moltemplate.org (upper-left corner menu)
			# 3) Unpack it
			# 4) copy the .cpp and .h files to the src folding of your lammps installation.
			# 5) Compile LAMMPS.
			#
			# If LAMMPS complains about an "Invalid pair_style", or "Invalid dihedral_style"
			# then you made a mistake in the instructions above.



			# -- Init section --

			include system.in.init

			# -- Atom definition section --

			read_data system.data

			# -- Settings Section --

			include system.in.settings

			# -- Run section --

			dump 1 all custom 250 traj_min.lammpstrj id mol type x y z ix iy iz

			# minimize

			#balance 1.3 rcb

			min_style quickmin
			min_modify dmax 0.1
			minimize 1.0e-5 1.0e-7 5000 20000

			# If minimization crashes, then instead try Langevin dynamics
			# with a small timestep and a fast damping parameter. For example:
			#
			# timestep 0.05
			# fix fxlan all langevin 300.0 300.0 100.0 48279
			# fix fxnve all nve
			#
			# run 10000

			write_data system_after_min.data