[gmx-developers] New QM/MM interface. In 4.6?
David van der Spoel
spoel at xray.bmc.uu.se
Wed Feb 15 15:51:38 CET 2012
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?
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
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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