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

Gerrit Groenhof ggroenh at gwdg.de
Wed Feb 15 15:03:54 CET 2012


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. 


On 15 Feb 2012, at 14:55, David van der Spoel wrote:

> Hi,
> I'm working with the Molcas developers to implement a new QM/MM interface. I noted in the file qmmm.c that there are tons of #defines. Any reason to keep those, or can I remove them?
> Can I also do this kind of things for release-4-6?
> -- 
> 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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