flex.defn

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.

For an explanation of the definition field, see Atom definition rules on page 104 .

name sp3-sp3

drive_id 3

minimize 1

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 ]