[gmx-developers] GMX library functions and documentation

[Ondrej Marsalek]

On Fri, Sep 14, 2012 at 5:02 PM, Roland Schulz <roland at utk.edu> wrote:
>
> The Gromacs 5 analysis tool framework is already documented very well
> (http://jenkins.gromacs.org/job/Doxygen_Nightly_master/javadoc/html-user/group__module__trajectoryanalysis.html)
> and the parts I'm using work very well. I personally would write new
> analysis tools for Gromacs 5. If you want to try it out, you can get it from
> git.

I would very much like to do that, but I would also like to make the
tool available to other users (of stable GMX) relatively soon. Is the
new framework only getting released in 5.0, or already in 4.6? Are
there any tools already available (like a rewrite of g_rdf or
something similar) that I could read? I have seen the template, but a
full tool would be nice. Also, what about support for time-dependent
quantities, like MSD or time correlation functions?

Thanks,
Ondrej