[gmx-developers] pull-geometry=position is no longer supported
David van der Spoel
spoel at xray.bmc.uu.se
Wed Sep 24 19:14:46 CEST 2014
On 2014-09-24 18:24, Berk Hess wrote:
> On 09/24/2014 06:20 PM, David van der Spoel wrote:
>> 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.
Just realized that the fatal error is in tpxio.c, so I do no see a
possibility to build a workaround for that.
> Maybe you could also have a look at a pull change for master, which
> extends the work of this commit:
> I asked Jochen if he could update g_wham, but he didn't respond (yet).
Do you have a test data set?
Then please send it to me off-list.
>>> 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
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