[gmx-users] g_wham

[Justin A. Lemkul]

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

-- 
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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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