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
--
========================================
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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