Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



Re^8: A VALUE WAS GIVEN FOR A VARIABLE H NOT FOUND IN THE Z-MATRIX

Alex Granovsky
gran@classic.chem.msu.su


Dear Dawid,


>I have noticed that, but because the Z-matrix was automatically
>generated so that there was an out-of-plane bend instead of torsion
>for a coordinate of interest, I figured out that it is necessary
>to freeze this coordinate.

>Best wishes,
>Dawid Grabarek


There should not be a problem with this torsion. When coordinate to be
restricted is absent in the initial list of automatically generated
primitives, it will be added to the list.

All the best,
Alex Granovsky


[ Previous ] [ Next ] [ Index ]           Thu Mar 30 '17 2:51pm
[ Reply ] [ Edit ] [ Delete ]           This message read 165 times