[gmx-developers] pull code generalization feedback request

David van der Spoel spoel at xray.bmc.uu.se
Mon Sep 30 15:18:14 CEST 2013

On 2013-09-30 12:45, Berk Hess wrote:
> Hi,
> The pull code in Gromacs, although widely used, has always been somewhat
> restricted in features and the interface is a little awkward. I want to
> improve this for 5.0. But to avoid bugs as much as possible and to keep
> the interface understandable, I would like to limit the features to the
> minimum. I don't know what people would like to use the pull code for,
> so I need some feedback on what people might want.
> I have created a redmine feature request and listed there what the
> minimum is I want to add, as well as my suggestion for a new mdp option
> layout. Please add you comments in redmine.
> Cheers,
> Berk

Erik Marklund's helical pulling would be good to include.

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

More information about the gromacs.org_gmx-developers mailing list