[gmx-developers] qmmm branch?

[David van der Spoel]

On 2012-02-15 18:24, Gerrit Groenhof wrote:
> Not sure, but I think that qmmm branch we used for the molpro interface. I will check tomorrow.
>
It does not compile in anayway. Better to start fresh and if there is 
anything useful in this branch we can cherry-pick it over.

> Gerrit
>
>
> On 15 Feb 2012, at 16:34, David van der Spoel wrote:
>
>> 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
>> --
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>


-- 
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