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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