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

[Jared Thompson]

Roll on, 5.0!

On Wed, Feb 15, 2012 at 12:25 PM, Gerrit Groenhof <ggroenh at gwdg.de> wrote:

> 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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>>
>
>
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