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lammps/lib/qmmm/example-mc/mm-slave/data.single_water
c7e4cf7d332blammm-master

data.single_water
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			LAMMPS data file for water

			3 atoms
			2 bonds
			1 angles

			2 atom types
			1 bond types
			1 angle types

			0.0 9.865 xlo xhi
			0.0 9.865 ylo yhi
			0.0 9.865 zlo zhi

			Masses

			1 15.9994
			2 1.008

			Pair Coeffs

			1 0.102 3.188
			2 0.000 0.000

			Bond Coeffs

			1 450 0.9572

			Angle Coeffs

			1 55.0 104.52

			Atoms

			1 0 1 -0.8340 4.890520 4.325756 3.842052
			2 0 2 0.41700 3.893761 4.308535 3.950637
			3 0 2 0.41700 4.946166 4.514250 2.851741

			Bonds

			1 1 1 2
			2 1 1 3

			Angles

			1 1 2 1 3