Firefly and PC GAMESS-related discussion club

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

Re^2: Constrained geometry optimization in DLC with many frozen atoms: how to freeze the atoms?


Dear Alex,

Thanks for your response. Yes, the optimization in Cartesian coordinates seems to
be the only option in this case.

Best regards,

On Mon Feb 6 '17 7:18pm, Alex Granovsky wrote
>Dear Evgeniy,

>you can try to lower ORTTOL in $ZMAT, see manual for details.
>Yet I do not believe that use of DLCs with such a large number of
>constrains is a good idea, at least with the current implementation
>of DLCs in Firefly. I'd suggest you to use plain Cartesian coordinates
>and freeze required coordinates using ifreez array in $statpt group.

>All the best,
>On Thu Feb 2 '17 7:39pm, GrEv wrote

>>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:


>>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,

[ Previous ] [ Next ] [ Index ]           Mon Feb 6 '17 10:22pm
[ Reply ] [ Edit ] [ Delete ]           This message read 558 times