Can I fix an atom in QM region during QMMM simulation?
Just Got Here
9:53:13 AM PDT - Thu, Sep 20th 2012
Dear all,


I want to perform a QMMM simulation of a polymer molecule inside a zeolite. I want to fix all the zeolite host atoms. So the QM region of this zeolite host will be fixed as well.

Is it possible to fix one of the atoms in QM region? (others are free).

Many thanks

Best regards
Lifeng

Forum Regular
3:16:33 PM PDT - Thu, Sep 20th 2012
Hi Lifeng,

Please read http://nwchemgit.github.io/index.php/Release61:Constraints I think that explains what you need.

Huub


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