CCL: autocorrelation for dihedrals
Hi All,
during conformational analysis of peptides the following question occurred:
given a (time-)series of conformations for a linear,four-atom molecule
described by one dihedral angle (=tau, range 180 ... +180)
How calculate the autocorrelation function for tau, taking into account the
"cyclic" behaviour of dihedrals ?
Thanks for your ideas,
Frank Eisenmenger
+------------------------------------------------------------------------+
| Institute of Biochemistry |
| Medical Faculty of the Humboldt University (Charite) |
| |
| Hessische Str. 3-4 |
| 10115 Berlin, Germany |
| |
| Phone: +49-30-28468-612 or -239 FAX: +49-30-28468-600 |
| E-mail: h0159cap - at - joker.rz.hu-berlin.de
|
+------------------------------------------------------------------------+