[gmx-users] g_wham: "Pull geometry direction_periodic not supported"

[Jochen Hub]

  On 9/10/10 Sep 10,2:40 PM, Eudes Fileti wrote:
> Hi gmx-users
> I finished a series of pulling runs using the "periodic_direction" option
> and when I run the g_wham analysis I received the following message.
>
> -------------------------------------------------------
> Program g_wham, VERSION 4.5
> Source code file: gmx_wham.c, line: 1369
>
> Fatal error:
> Pull geometry direction_periodic not supported
>
> For more information and tips for troubleshooting, please check the 
> GROMACS
> website at http://www.gromacs.org/Documentation/Errors
> -------------------------------------------------------
>
> Is there any way to circumvent this or should I redo all my 
> simulations with the
> option of "direction" instead "direction_periodic"?
Hi Eudes,

the g_wham has not been properly updated to gmx 4.5 yet. I'll do that as 
soon as possible. For now, I would recommend to use g_traj to write the 
coordinates of your pull group and your reference group and to write a 
script that writes pdo files. Check g_wham -h to see a typical pdo 
header. Then use g_wham -ip to compute your PMFs.

Cheers,

Jochen


> Bests
> eef
>
> _______________________________________
> Eudes Eterno Fileti
> Centro de Ciências Naturais e Humanas
> Universidade Federal do ABC — CCNH
> Av. dos Estados, 5001
> Santo André - SP - Brasil
> CEP 09210-971
> http://fileti.ufabc.edu.br


-- 
---------------------------------------------------
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
http://xray.bmc.uu.se/~jochen/index.html
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