Nilesh Dhumal wrote:
Hello
I am trying run g_wham for umbrella sampling.
Before going for sampling I want to plot PMF.
I have one .tpr file and one one pullf.xvg. How can I use them to run P<F>
You can't. Umbrella sampling implies that you've done simulations in multiple
sampling windows along a reaction coordinate. That's why the input files for
g_wham are .dat files that list file names of all the .tpr and pullf/x.xvg files
obtained from these simulations. There's a tutorial linked from the Gromacs site.
-Justin
--
========================================
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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