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

[Justin A. Lemkul]

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"?

See the usage notes here:

http://www.gromacs.org/Documentation/How-tos/Potential_of_Mean_Force

Unfortunately, this information is not "officially" documented, i.e. in the 
g_wham description.

-Justin

> 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
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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