[gmx-users] g_wham missing option

Nash, Anthony Anthony.Nash at warwick.ac.uk
Sun Feb 3 11:43:01 CET 2013

Hi Justin,

Thanks for the reply. You were spot on about the version difference. 

Thanks again. 
From: gmx-users-bounces at gromacs.org [gmx-users-bounces at gromacs.org] on behalf of Justin Lemkul [jalemkul at vt.edu]
Sent: 02 February 2013 18:06
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] g_wham missing option

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

gmx-users mailing list    gmx-users at gromacs.org
* Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

More information about the gromacs.org_gmx-users mailing list