[gmx-developers] pull-geometry=position is no longer supported

[David van der Spoel]

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:
>>> Hi,
>>>
>>> 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:
> https://gerrit.gromacs.org/#/c/3947/
>
> 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.


> Cheers,
>
> Berk
>>
>>>
>>> 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
>>>
>>> Cheers,
>>>
>>> Berk
>>>
>>> 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