[gmx-developers] qmm branch

David van der Spoel spoel at xray.bmc.uu.se
Fri Dec 14 09:30:54 CET 2012

On 2012-12-14 09:09, Groenhof Gerrit wrote:
> Something else came to my mind. With Tomas Kubar (cc'ed), we worked last summer on the DFTB interface with gromacs. We worked on including the PME term into the QM/mM. To keep this, we should probably work towards including it now.
(moving this back to the developer list).

Yes we need to take PME into account in some way. Right now we are 
working on porting the existing code to a C++ framework. The main design 
decision we made so far is to split oniom from qmmm (but implement both 
of course) in order to make it simpler.

David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se

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