Dear Bence,
This is interesting work, I am working with a range of DFT and QM/MM embedding approaches myself.
We are already supporting several external QM programs for QM/MM calculations (see
https://dx.doi.org/10.1002/jcc.23444). It would be good for the implementation to be consistent with what we already have to keep life easy for the users. I am happy to help you get the code integrated and tested so it can be included with the official AmberTools release.
All the best,
Andy
—
Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
> On Sep 8, 2016, at 6:49 AM, Bence Hégely <hoemberr.gmail.com> wrote:
>
> Dear Developers,
> We have developed an interface to the mrcc QM code (www.mrcc.hu)
> developed by our group, and we would like to ask if it was possible to
> include this in the official AmberTools program. Our interface allows
> for standard QM/MM calculations and also multilevel DFT/wave function
> embedding schemes combined with MM (see
> http://dx.doi.org/10.1063/1.4960177). We have also developed an
> alternative QM-MM boundary method using link orbitals, which could also
> be added to the official version.
> Could you please let us know how the above features could be included in
> Amber? Thank you very much in advance for your reply.
> With best regards,
> Bence Hegely
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Received on Thu Sep 08 2016 - 12:00:02 PDT
