forked from lijiext/lammps
31 lines
599 B
Plaintext
31 lines
599 B
Plaintext
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!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 hydrogen
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HYDR_1:H1 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H2
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HYDR_1:H2 H h 1 0 0 0.0000 0 0 8 1.0000 0.0000 H1
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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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