Firefly and PC GAMESS-related discussion club


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



Constrained geometry optimization in DLC with many frozen atoms: how to freeze the atoms?

GrEv
grevgen13@gmail.com


Hello,

I have a large complex of 90 atoms which I want to optimize partially, freezing 60 atoms, and I want to use automatic DLC for optimization. When freezing the 60 atoms with IFRZAT(1) in $ZMAT I faced a problem in form of the following error:

ERROR: UNABLE TO PROJECT DLC!

This might have to do with freezing so many distances (between all 60 atoms) because when I reduced the number of frozen atoms to 10 the job went running. However, I would like to do freeze 60 atoms. How could I do this? Thanks!

Best regards,
Evgeniy


[ Previous ] [ Next ] [ Index ]           Thu Feb 2 '17 7:39pm
[ Reply ] [ Edit ] [ Delete ]           This message read 350 times