[gmx-developers] qmmm branch?

[Gerrit Groenhof]

Not sure, but I think that qmmm branch we used for the molpro interface. I will check tomorrow.

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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