[gmx-users] Roadmap for new features

Mark Abraham mark.j.abraham at gmail.com
Tue Feb 16 16:46:30 CET 2016


On Tue, Feb 16, 2016 at 4:07 PM Nicolas Cheron <
nicolas.cheron.boulot at gmail.com> wrote:

> Dear all,
> Is there a place where the planned/hoped new features of Gromacs are
> listed?

Kind of. Many times people do some preliminary discussion on Redmine, and
there's a large amount of stuff people have wished for e.g. at
http://redmine.gromacs.org/projects/gromacs/roadmap, but also quite a few
projects around that don't currently have a place there. We do releases
because it's that time of year, rather than because a feature is thought to
be ready, so there's not a natural list of things people are working on for
that release.

> I am wondering if there is a chance that EVB, HREX (without the
> need to use plumed) or new QM/MM interface will be available at some point.

I don't know of anybody with short-term plans for these - getting funding
for software development, and people suited to do it, is always
challenging, and so a lot of what is available gets channeled into core
infrastructure, because that pays off for the whole user community. That
said, there are some forms of HREX you can already do with standard
GROMACS, and there is infrastructure work going on that would eventually
permit tools like PLUMED to be implemented in more efficient ways. I know
that the CPMD team is working on replacing their interface to GROMOS with
one that will use GROMACS; for that, CPMD will do the driving. The QM-MM
interface in GROMACS seems not to be interesting for anybody with time to
work on it :-(.


I know that the developers are busy, but I am wondering what is in their
> mind.
> Thank you.
> Nicolas
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