[gmx-users] g_wham missing option

Justin Lemkul jalemkul at vt.edu
Sat Feb 2 19:06:35 CET 2013

On 2/2/13 12:58 PM, Nash, Anthony wrote:
> Hi All,
> I am using Gromacs 4.5.5 and running free energy calculations. According to the article "g_wham - A Free Weighted Histogram......" (J. Chem. Theory. Comput. 2010, 6, 3713-3720), there is the option -bs-method. However, I am unable to find this option when running g_wham. I want to use bayesian bootstraps of complete histograms.
> I have a feeling I am missing something completely obvious. Any help would be appreciated.

Take a closer look at g_wham -h.  The option you're asking about is definitely 
there.  Also be sure you're using the version you think you are; g_wham was 
overhauled between 4.0.7 and 4.5.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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