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

Gerrit Groenhof ggroenh at gwdg.de
Wed Feb 15 15:27:17 CET 2012

And I did not even answer the question...

Removing these defines will break down the code, unless we use another mechanism to allow mdrun to decide what binary or routine to call. This can of course be done by compiling (linking) only the relevant qm_programname.c. 

Any suggestions on how to do that?


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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