forked from lijiext/lammps
41 lines
1.4 KiB
Plaintext
41 lines
1.4 KiB
Plaintext
!BIOSYM molecular_data 4
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!Date: Tue Jul 02 12:34:43 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 benzene
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XXXX_1:H1 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C2
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XXXX_1:C2 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 H1 C3/1.5 C7/1.5
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XXXX_1:C3 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C4/1.5 H9
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XXXX_1:C4 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C3/1.5 C5/1.5 H10
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XXXX_1:C5 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C4/1.5 H8 C6/1.5
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XXXX_1:C6 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C5/1.5 C7/1.5 H11
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XXXX_1:C7 C cp 1 0 0 -0.1020 0 0 8 1.0000 0.0000 C2/1.5 C6/1.5 H12
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XXXX_1:H8 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C5
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XXXX_1:H9 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C3
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XXXX_1:H10 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C4
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XXXX_1:H11 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C6
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XXXX_1:H12 H h 1 0 0 0.1020 0 0 8 1.0000 0.0000 C7
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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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