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

David van der Spoel spoel at xray.bmc.uu.se
Wed Feb 15 14:55:33 CET 2012


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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