[gmx-developers] qmmm branch?

[David van der Spoel]

On 2012-02-15 15:51, David van der Spoel 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?

Is the qmmmm branch still active?

>
>>
>> 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