forked from lijiext/lammps
37 lines
1.1 KiB
Plaintext
37 lines
1.1 KiB
Plaintext
!BIOSYM molecular_data 4
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!Date: Tue Jul 02 12:42:23 2013 Materials Studio Generated MDF file
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#topology
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@column 1 element
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@column 2 atom_type
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@column 3 charge_group
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@column 4 isotope
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@column 5 formal_charge
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@column 6 charge
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@column 7 switching_atom
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@column 8 oop_flag
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@column 9 chirality_flag
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@column 10 occupancy
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@column 11 xray_temp_factor
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@column 12 connections
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@molecule ethane
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XXXX_1:C1 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C2 H3 H4 H5
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XXXX_1:C2 C c 1 0 0 -0.0800 0 0 8 1.0000 0.0000 C1 H6 H7 H8
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XXXX_1:H3 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
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XXXX_1:H4 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
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XXXX_1:H5 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C1
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XXXX_1:H6 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
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XXXX_1:H7 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
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XXXX_1:H8 H h 1 0 0 0.0270 0 0 8 1.0000 0.0000 C2
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!
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#symmetry
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@periodicity 3 xyz
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@group (P1)
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#end
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