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

Ran Friedman ran.friedman at lnu.se
Wed Apr 25 10:07:10 CEST 2012


Hi,
IIRC gromacs can do QMMM with DFTB. Check the Gromacs documentation for details.
Ran
------------------------------------------------
Ran Friedman
Biträdande Lektor (Assistant Professor)

Linnaeus University
School of Natural Sciences
391 82 Kalmar, Sweden

Norrgård, room 328d
+46 480 446 290 Telephone
+46 76 207 8763 Mobile
http://lnu.se/ccbg
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________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of Bálint Aradi [balint.aradi at bccms.uni-bremen.de]
Sent: 25 April 2012 10:00
To: User list for DFTB+ related questions
Subject: Re: [DFTB-Plus-User] How to apply QM/MM selectively?

> 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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