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

[David van der Spoel]

On 2013-09-27 20:01, Erik Lindahl wrote:
> Hi,
>
> On Sep 27, 2013, at 8:43 PM, David van der Spoel <spoel at xray.bmc.uu.se> wrote:
>
>> I have a ton of code, most of it won't make it. But here's what will:
>>
> No worries - our reason for these mails wasn't to get people to commit to patches that would be finished, but to give everybody an idea about things that *might* appear so people have a chance to talk to each other if patches might affect each other. That also means nobody needs to make any promises about things that will or won't be ready in time.
>
> Now, conversely, that of course also means that there are no promises anything will get in, or that we would wait for patches just because they have been mentioned in the discussion ;-)
>
>> - 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)
>
> The Gaussian stuff sounds really interesting (and highly useful for us), but I would prefer to distribute that separately since any Gromacs binary distribution can't have it enabled (as OpenBabel is GPL2-only), and I would like to have fewer rather than more such parts of the code. The advantage of a separate tool is of course also that we could distribute those binaries as GPL2!
>
I had this at first, but it was such a pain linking to gromacs that I 
merged it back into the alexandria branch. But maybe a split is the only 
option.


> Cheers,
>
> Erik
>
>


-- 
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