[gmx-users] Ignoring -of

Justin Lemkul jalemkul at vt.edu
Fri Oct 12 19:45:16 CEST 2012

On 10/12/12 1:41 PM, Amir Abbasi wrote:
> Hi Dear users!
> I have 28 dihedrals in my system. when I use g_angle to see evolution of average of these dihedrals during time using -of flag,I got this message:
> Warning: calculating fractions as defined in this program
> makes sense for Ryckaert Bellemans dihs. only. Ignoring -of
> g_angle reads trajectory and its output just angle distribution in whole simulation.

If you want the average, you need the -ov flag, not -of.  If you have R-B 
dihedrals, you need to use the -type flag to indicate that fact.  If you don't 
have R-B dihedrals, then I think the error message speaks for itself.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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