lammps/tools/msi2lmp/test/ethane-class2a.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 ethane
XXXX_1:C1 C c4 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
XXXX_1:C2 C c4 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
XXXX_1:H3 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
XXXX_1:H4 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
XXXX_1:H5 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
XXXX_1:H6 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
XXXX_1:H7 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
XXXX_1:H8 H h1 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
!
#symmetry
@periodicity 3 xyz
@group (P1)
#end