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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
