ethane-oplsaa.mdf
47d6451d033alammm-devel

ethane-oplsaa.mdf
View Options

			!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 ethane

			XXXX_1:C1 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
			XXXX_1:C2 C CT 1 0 0 -0.1800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
			XXXX_1:H3 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
			XXXX_1:H4 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
			XXXX_1:H5 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C1
			XXXX_1:H6 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2
			XXXX_1:H7 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2
			XXXX_1:H8 H HC 1 0 0 0.0600 0 0 8 1.0000 0.0000 C2

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

			#end