CO2.txt
3214d639aa2elammm-devel

CO2.txt
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			# CO2 molecule file. TraPPE model.

			3 atoms
			2 bonds
			1 angles

			Coords

			1 0.0 0.0 0.0
			2 -1.16 0.0 0.0
			3 1.16 0.0 0.0

			Types

			1 1
			2 2
			3 2

			Charges

			1 0.7
			2 -0.35
			3 -0.35

			Bonds

			1 1 1 2
			2 1 1 3

			Angles

			1 1 2 1 3

			Special Bond Counts

			1 2 0 0
			2 1 1 0
			3 1 1 0

			Special Bonds

			1 2 3
			2 1 3
			3 1 2