[gmx-developers] plans for GROMACS 5.0 beta December 1
David van der Spoel
spoel at xray.bmc.uu.se
Fri Sep 27 19:43:41 CEST 2013
I have a ton of code, most of it won't make it. But here's what will:
- WAXS/SAXS refinement in mdrun
- New analysis tool for RNA
- QM/MM framework
- Gaussian output to GAFF topology including RESP (needs OpenBabel
If people want any new polarization stuff, let's discuss it on the list.
If there is interest I can add my coulomb integrals code (Gaussian,
Slater, need CLN and GMP libraries) even though the routines that
actually use it will not make it before Dec 1st.
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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