[gmx-developers] New QM/MM interface. In 4.6?
roland at utk.edu
Wed Feb 15 18:17:26 CET 2012
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
> >> 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++.
> > 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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