[DFTB-Plus-User] How to apply QM/MM selectively?

[Bálint Aradi]

> I would like to have a sample input for how to apply QM/MM but
> especially selectively atoms.

 Probably we would need details, what you would like to do, as I am not
sure, which problem you would like to tackle. You can introduce external
point charges using the appropriate option in DFTB+. If the values for
the charges you extract from an MM-code, you have the QM-MM coupling.
(DFTB+ on its own does not deliver you any MM-modules yet.)

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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