VMD-L Mailing List

From: tatyana_at_fi.uib.no
Date: Thu Jun 17 2004 - 04:32:29 CDT

   Dear All,

I was wondering if someone has a script (or any suggestions for that matter) to
calculate dihedral angles formed by certain named atoms for all of molecules in
a given frame (or along the whole dcd trajectory). I looked through the script
library, the geometry script is the one probably coming the closest but still
not particularly helpful. I have over 200 flexible molecules and neeed to know
the dihedral angle between atoms named, for example, "N", "CH2", "CH2", and "O",
for all the identical molecules in the frame.

Tatyana Kuznetsova
Research Fellow,
Institutt for fysikk og teknologi
Universitetet i Bergen
Bergen, Norway