Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Constrains for dihedrals in geometry optimization
Dear firefly users,
help me please with syntax of freezing of dihedral angles. I use IZMAT field to input all internal coordinates and IFZMAT field to freez one of them (or different dihedral), but in resulted structure this angle is not equal to started.
$ZMAT DLC=.T. IZMAT(1)=1,2,1,
1,13,3, 2,13,3,4, 3,13,3,1,2
IFZMAT(1)=3,13,3,4,12 FVALUE=5.0 $END
Is it correct? Probably FVALUE is wrong in my input (I have not found any examples or descriptions of them)?
Input file is attached.
| ||This message contains the 2 kb attachment|
[ 1.inp ] Input
Sat Sep 10 '11 9:03pm
This message read 1623 times