[gmx-users] g_wham missing option
Anthony.Nash at warwick.ac.uk
Sun Feb 3 11:43:01 CET 2013
Thanks for the reply. You were spot on about the version difference.
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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