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

GrEv
grevgen13@gmail.com


Dear Alex,

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

Best regards,
Evgeniy

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,
>Alex
>
>
>On Thu Feb 2 '17 7:39pm, GrEv wrote
>-----------------------------------
>>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


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