[gmx-users] Dynamic selections
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:
> 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
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