[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
More information about the gromacs.org_gmx-developers