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

[David van der Spoel]

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?

>
> 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