Flex.defn: Difference between revisions
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Latest revision as of 05:13, 13 March 2014
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 ] ______________________________________