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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