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

[Gerrit Groenhof]

Hmm, and I felt this coming....

But okay, then we should give it a serious try and set it up from scratch again.
Would make future interfaces also a lot easier to add.

Gerrit

On 15 Feb 2012, at 18:17, Roland Schulz wrote:

> 
> 
> On Wed, Feb 15, 2012 at 9:51 AM, David van der Spoel <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
>  
> 
> >
> > Best,
> > ~~~~~~~~~~~~
> > Michael Shirts
> > Assistant Professor
> > Department of Chemical Engineering
> > University of Virginia
> > michael.shirts at virginia.edu
> > (434)-243-1821
> >
> >
> >
> 
> 
> --
> 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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