[gmx-users] Chandler autcorrelation function fitting

KARAKAS Esra Esra.Karakas at cea.fr
Wed Feb 13 16:36:48 CET 2013

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,


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