Difference between revisions of "Flex.defn"

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         This file contains labels and definitions for flexible bond identification. The drive_id field corresponds to a torsion type in the flex_drive.tbl file. The minimize field is a flag for whether the bond may be minimized. Two definition lines must be present. Each definition corresponds to an atom at either end of the bond.
 
         This file contains labels and definitions for flexible bond identification. The drive_id field corresponds to a torsion type in the flex_drive.tbl file. The minimize field is a flag for whether the bond may be minimized. Two definition lines must be present. Each definition corresponds to an atom at either end of the bond.
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                     definition .2 [ 2 H ] [ 2 O.co2 ]
 
                     definition .2 [ 2 H ] [ 2 O.co2 ]
 
                     ______________________________________
 
                     ______________________________________
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[[Category:Parameters]]
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[[Category:Formats]]

Revision as of 18:37, 21 September 2007

       This file contains labels and definitions for flexible bond identification. The drive_id field corresponds to a torsion type in the flex_drive.tbl file. The minimize field is a flag for whether the bond may be minimized. Two definition lines must be present. Each definition corresponds to an atom at either end of the bond.

Sample Entries

                   ______________________________________
                   name sp3-sp3
                   drive_id 3
                   minimize 1
                   definition .3 [ 3 H ] [ 3 O.co2 ]
                   definition .3 [ 3 H ] [ 3 O.co2 ]
                   ______________________________________
                   name sp3-sp2
                   drive_id 4
                   minimize 1
                   definition .3 [ 3 H ] [ 3 O.co2 ]
                   definition .2 [ 2 H ] [ 2 O.co2 ]
                   ______________________________________
                   name sp2-sp2
                   drive_id 2
                   minimize 0
                   definition .2 [ 2 H ] [ 2 O.co2 ]
                   definition .2 [ 2 H ] [ 2 O.co2 ]
                   ______________________________________