h2-h2o-class2b.mdf
0aa77408f808lammps-icms

h2-h2o-class2b.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

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

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

			#end