Dear gromacs users, I would like to compute the transition time gauche-trans for dihedral angles. For that, I used this command : g_angle_mpi -f myfile.xtc -n dihedral.ndx -b 25000 -e 30000 -type dihedral -chandler -avercorr -oc myoutput.xvg
I have dihedral autocorrelation function C(t) but I can't manage to fit this curve with a function. Anybody know how this autocorrelation function is computed and with what kind of function I can fit it ? Thanks for help, Esra -- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
