[gmx-developers] plans for GROMACS 5.0 beta December 1

Justin Lemkul jalemkul at vt.edu
Fri Sep 27 19:45:09 CEST 2013

On 9/27/13 1:43 PM, David van der Spoel wrote:
> 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
> Hopefully:
> - QM/MM framework
> - Gaussian output to GAFF topology including RESP (needs OpenBabel linking though)
> 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.

I'd be glad to have the conversation about polarization.  I understand you may 
have already had some discussions with Alex about it?  Either way, if we can 
pool our efforts (via this list or via direct email), that would be great.



Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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