On 1/6/10 1:51 PM, V Hariharan wrote:
Hello All,
I am trying to use g_wham to view the PMF for my simulation. I read the
g_wham -h help menu, and it requires .dat input files for the -if and
-it input options. My output files from mdrun for -s and -pf were .tpr
and .xvg files, respectively. How to I convert my .tpr and .xvg files
into .dat files for use with g_wham? Thanks!
From g_wham -h:
"* With option -it, the user provides a file which contains the
filenames of the umbrella simulation run-input files (tpr files),
AND, with option -ix, a file which contains filenames of
the pullx mdrun output files. The tpr and pullx files must
be in corresponding order, i.e. the first tpr created the
first pullx, etc."
The .dat files are thus ones that you must create; they are not automatically
generated by mdrun or any other utility.
-Justin
-- Venk
__________________________________
Venkatesh Hariharan
Columbia University | Biomedical Engineering
Graduate Research Assistant
"You must be the change you wish to see in the world."
--Mohandas Karamchand Gandhi
--
========================================
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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