[gmx-developers] qmm branch

[David van der Spoel]

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.

Cheers,
-- 
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