[gmx-developers] pull-geometry=position is no longer supported
hess at kth.se
Wed Sep 24 18:24:37 CEST 2014
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.
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).
>> 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.
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