Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Re: Freezing all torsion angles

Denis Zavelev


>How to freeze ALL torsion angles in a molecule while optimizing the geometry?
First of all, you need to use z-matrix (either z-matrix in $DATA section or cartesians in $DATA and the separate $ZMAT group). Then add an array like this: IFREEZ(1)=6,9,12 into your $STATPT group. This array should contain numbers of all of your torsion angles.

[ Previous ] [ Next ] [ Index ]           Wed Apr 7 '10 7:17pm
[ Reply ] [ Edit ] [ Delete ]           This message read 816 times