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

Alex Granovsky

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,

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