Warren Gallin wrote:
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?
No need. I've fixed this in the release-4-5-patches branch so the output will
be correct whenever version 4.5.5 is released.
-Justin
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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========================================
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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