[gmx-users] Dynamic selections

Mark Abraham mark.j.abraham at gmail.com
Thu Feb 6 22:19:35 CET 2014

On Feb 6, 2014 3:31 PM, "Андрей Гончар" <gontchar at gmail.com> wrote:
> Hello.
> I'm trying to make a dynamic selection in protein-water complex for
> analysis. It looks like there's no support for dynamic selections in the
> GROMACS tools

Correct. Teemu has worked hard to build the framework in which they could
use dynamic selections (and do many other useful things), but only a
handful of the simpler tools have been ported. The need for such support is
a bit niche, and many tools will only get ported when someone pitches in
because they have interest in using the result!

> such as trjconv, g_sas and others. Is there some progress

trjconv needs a lot of work before anything like this would be worth trying
to make work. Teemu is working on g_sas
https://gerrit.gromacs.org/#/c/2726/but since he doesn't use it, if
you want to try it out and give feedback,
that would be extremely welcome.


> with dynamic selections in the recently announced GROMACS 5?
> --
> Andrew Gonchar
> Андрей Гончар
> --
> Gromacs Users mailing list
> * Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
send a mail to gmx-users-request at gromacs.org.

More information about the gromacs.org_gmx-users mailing list