run.in.min
9a0e9670fb05lammm-devel

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 1 4 1001 r 0.00000000001 5.05 test_chap-B.dat C-B 0 0
			pair_write 2 4 1001 r 0.00000000001 5.05 test_chap-L.dat C-L 0 0
			pair_write 3 4 1001 r 0.00000000001 5.05 test_chap-N.dat C-N 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_restart system_after_min.rst