[gmx-developers] pullx output

Berk Hess hess at cbr.su.se
Wed Oct 6 15:59:15 CEST 2010


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).


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

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