VMD-L Mailing List

From: Thomas Hedegaard Pedersen (c971742_at_student.dtu.dk)
Date: Wed Jun 04 2003 - 10:58:36 CDT

Hi,

Does anyone know if there is an easy way to obtain dihedral angles
from within a tcl-script. I'm aware that for a protein it is easy to
obtain the phi and psi angles by using the: get phi (or get psi),
calls, but are there someway that the dihedral for a given selection
of 4 atoms can be obtained (by a simple function call)????

In addition, is it possible to rotate some parts of a molecule by
specifying a new dihedral, as it is possible to use the move command
to move atomselections by some given distance x, y, z????

Thank you

Stud. Polyt.
Thomas Hedegaard Pedersen
Department of Chemistry
Technical University of Denmark