[gmx-developers] pullx output

Jochen Hub jochen at xray.bmc.uu.se
Wed Oct 6 18:38:24 CEST 2010

  Ah, I see, my first pullx ouput example was with geometry cylinder, 
which is the very exception where the reference group is written for 
each pull pull separately (which makes sense, as the reference group 
coordinates of different pull groups may differ). That is why I was for 
a moment confused.

Thanks for clarifying this, Berk,


On 10/6/10 Oct 6,3:59 PM, Berk Hess wrote:
> Hi,
> The codes is trivial and readable (although not documented :) ),
> have a look at the first two functions in pull.c.
> All coordinates for used dims for all groups with natoms>0 are printed
> (only absolute reference pulling results in natoms=0, only for group 0).
> Berk
> On 10/06/2010 03:31 PM, Jochen Hub wrote:
>>   Hi,
>> I noticed that mdrun now writes for each pull group first the columns
>> of the reference group, and then the columns of the pull.
>> Is this the behavior for all possible pull geometries and all pull
>> dimensions? Or are there circumstances when the pullx output is
>> different? I just want to make sure before I change g_wham accordingly.
>> Thanks,
>> Jochen

Dr. Jochen Hub
Computational and Systems Biology
Dept. of Cell&  Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4715056 Fax: +46-18-511755

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