[gmx-users] g_wham error

[Jochen Hub]

Ragnarok sdf wrote:
> While trying to analyse my several windows with g_wham the following error
> appears :
>
> Fatal error:
> Pull geometry direction not supported
>   

The pull geometry "direction" has unfortunatly been forgotten in g_wham 
by, well, myself (shame on me :-) ). I can add the geometry to the 
g_wham code if desired. However, it is straigh-forward to make a gromacs 
3 style pdo file out of your pullx files. Probably, that is a 10-liner 
awk script or similar. Then, feed the pdo files into g_wham with g_wham -ip.

Best,
Jochen





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Dr. Jochen Hub
Molecular Biophysics group
Dept. of Cell & Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4714451 Fax: +46-18-511755
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