[AMBER-Developers] New QM/MM interface

From: Bence Hégely <hoemberr.gmail.com>
Date: Thu, 8 Sep 2016 15:49:44 +0200

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
AMBER-Developers mailing list
Received on Thu Sep 08 2016 - 07:00:03 PDT
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