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   DROT

DROT

DROT a b c d theta1 theta2

This command does a crude conformation search, systematically twisting around two torsion angles.

Twist a-b in increments of Theta1 and c-d in increments of Theta2 to create all possible combinations.. DROT will write out all the structures it creates, except the one it is given. If DROT is at the end of a command file, or if it is followed by a WRIT command, this starting structure will also be written out.

If the angles are negative, then only one change is included. This is useful for looking at benzyl groups, because the C-C bond may need to be twisted by 90 degrees, but not by 180 degrees and 270 degrees.


Acca and Acca documentation: © 1996,1997 J M Goodman, Cambridge.
Acca documentation may not be copied without the written permission of the author.



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department of chemistry University of Cambridge