[gmx-developers] pull-geometry=position is no longer supported
David van der Spoel
spoel at xray.bmc.uu.se
Wed Sep 24 18:20:10 CEST 2014
On 2014-09-24 17:59, Berk Hess wrote:
> This is as expected. I guess it didn't show up in the release notes,
> since it's not in the headline of the commit:
Thanks, then I will try to implement a workaround in gmx wham for
dealing with old input.
> commit cc819af8c6691d70a84f76ae622f604f83ebf440
> Author: Berk Hess <hess at kth.se>
> Date: Tue Nov 26 09:41:01 2013 +0100
> Removed restriction of one reference pull group
> The pull code now uses separate pull groups and coordinates,
> which removes any restriction on group pairing.
> The pull geometry "position" has been removed, but the origin
> option replaces this functionaliy in case of an absolute reference.
> Removed triple use of the init option.
> Refs #1346
> Change-Id: I90736ac6b6f18e3bf26a344072172a69627566e9
> On 24/09/14 17:38 , David van der Spoel wrote:
>> We're getting this error when running gmx wham in 5.0 with runs
>> produced in 4.6. Is that as expected or is this a bug in 5.0? I
>> couldn't find this in the release notes.
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