[gmx-developers] New QM/MM interface. In 4.6?

[David van der Spoel]

On 2012-02-15 18:17, Roland Schulz wrote:
>
>
> On Wed, Feb 15, 2012 at 9:51 AM, David van der Spoel
> <spoel at xray.bmc.uu.se <mailto:spoel at xray.bmc.uu.se>> wrote:
>
>     On 2012-02-15 15:35, Shirts, Michael (mrs5pt) wrote:
>      >> I think it is time to restructure the qmmm, as we will then have
>     6 interfaces:
>      >> gaussian, gamess, mopac, molpro orca and molcas.
>      >>
>      >> But because of the differences between input/outut of these qm
>     programs, this
>      >> may be complicated.
>      >
>      > This sounds like something more appropriate for 5.0 than 4.6 . . .
>
>     I felt this coming.
>
>     So I'll probably make a new branch for this, and then do some cleaning
>     in the qmmm interface as well.
>
>     It's probably better to base it off the master branch then, I assume?
>
>
> I would think that any restructuring in the master branch should use a
> C++ class approach. E.g. in this case having one QM base class and a
> subclass for each of the QM interfaces might be a good approach.
>
> If you restructure the current C approach than this would be double
> effort if someone else than needs to redo it to move it to C++.
>
> Roland


Do we have a template cpp file somewhere?


-- 
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