run.in.min
775e8f3cc8f5lammm-master-deprecated

run.in.min
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			# -- Init section --

			include system.in.init

			# -- Atom definition section --

			read_data system.data

			# -- Settings Section --

			include system.in.settings

			# Optional: Make sure the pairwise energies look reasonable:
			#pair_write 2 2 1001 r 2.6 16.0 test_tail-tail.dat t-t 0 0
			#pair_write 2 3 1001 r 2.6 16.0 test_tail-head.dat t-h 0 0
			#pair_write 1 2 1001 r 2.6 16.0 test_int-tail.dat i-t 0 0
			#pair_write 1 1 2573 r 2.6 16.0 test_int-int.dat i-i 0 0
			#pair_write 1 3 1001 r 2.6 16.0 test_int-head.dat i-h 0 0
			#pair_write 3 3 1001 r 2.6 16.0 test_head-head.dat h-h 0 0


			# -- Run section --

			dump 1 all custom 50 traj_min.lammpstrj id mol type x y z ix iy iz

			minimize 1.0e-5 1.0e-7 500 2000

			write_data system_after_min.data