[gmx-users] Question about g_bar output

[Justin A. Lemkul]

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

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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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