h2-h2o-class1.mdf
2ea115cfc2eclammps-icms

h2-h2o-class1.mdf
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			!BIOSYM molecular_data 4

			!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file

			#topology

			@column 1 element
			@column 2 atom_type
			@column 3 charge_group
			@column 4 isotope
			@column 5 formal_charge
			@column 6 charge
			@column 7 switching_atom
			@column 8 oop_flag
			@column 9 chirality_flag
			@column 10 occupancy
			@column 11 xray_temp_factor
			@column 12 connections

			@molecule hydrogen

			HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
			HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
			TIP3_1:O1 O otip 2 0 0 -0.8340 0 0 8 1.0000 0.0000 H2 H3
			TIP3_1:H2 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1
			TIP3_1:H3 H htip 2 0 0 0.4170 0 0 8 1.0000 0.0000 O1

			!
			#symmetry
			@periodicity 3 xyz
			@group (P1)

			#end