Dear gmx users, I am writing to ask why I am getting a dihedral autocorrelation function (ACF) with negative values. I am trying to calculate the ACF using g_angle (gromacs 4.5.5) with the following set of flags:
g_angle -f trajectory.xtc -type dihedral -oc acf.xvg -od angdist.xvg -n angle.ndx The ACF starts from 1 as expected and slowly drops (sometimes) to values below 0 (approx. -0.2). Even when I use the flag -normalize (which I would expect normalizes the ACF between 0 and 1) the output is identical. Can you please help me to figure out why this happens? Any help will be very much appreciated. Thank you in advance. Cheers, David -- 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
