water.in
81879899299dlammm-master-deprecated

water.in
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			units real
			neigh_modify delay 0 every 1 check yes
			atom_style full
			bond_style harmonic
			angle_style harmonic
			pair_style lj/cut/coul/long 10.0
			pair_modify mix arithmetic
			kspace_style pppm 1e-4
			special_bonds amber

			atom_modify sort 0 0

			read_data data.water

			timestep 1.

			dump 1 all custom 1 dump.lammpstrj id element xu yu zu
			dump 2 all custom 1 dump.force id element fx fy fz
			dump 3 all xyz 1 dump.xyz
			dump_modify 1 element O H
			dump_modify 2 element O H

			thermo_style multi
			thermo 1

			group wat id 25:27

			fix 1 wat qmmm

			fix 2 all nvt temp 300.0 300.0 70.0
			fix 3 all shake 0.0001 20 0 b 1 a 1