[gmx-users] Question about g_bar output

[Warren Gallin]

Justin,

	OK, this makes sense to me, and I can do the interconversion of units easily enough outside of the GROMACS tools.

	Should I file a bug report?

Warren Gallin

On 2011-06-29, at 12:48 PM, Justin A. Lemkul wrote:

> 
> 
> Warren Gallin wrote:
>> Hi,
>> 	I've just run g_bar on data from a simulation, and I am having trouble reconciling the graphical output with the numerical output.  The units seem to be inconsistent.
>> 	In particular the numbers under detailed results are in units of kT, followed by final results in kJ/mole (see below).
>> 	However, the graphical output from -o and -oi seem to numerically be from the kT units list, but the y-axis is labelled in kJ/mole (see atached PDF files.
>> 	Am I missing something here, or is this a bug in the output code?
> 
> There is a bug.  Proper output is discussed in the BAR tutorial:
> 
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/free_energy/07_analysis.html
> 
> -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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