Re: [AMBER-Developers] New QM/MM interface

From: Dr. Andreas W. Goetz <>
Date: Thu, 8 Sep 2016 11:49:37 -0700

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 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,

Dr. Andreas W. Goetz
Assistant Project Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771

> On Sep 8, 2016, at 6:49 AM, Bence Hégely <> wrote:
> Dear Developers,
> We have developed an interface to the mrcc QM code (
> 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
> 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
> _______________________________________________
> AMBER-Developers mailing list

AMBER-Developers mailing list
Received on Thu Sep 08 2016 - 12:00:02 PDT
Custom Search