[Molvis-list] exporting _good_ h-bonds (was: export Chime h-bonds)

Timothy Driscoll molvisions at mac.com
Tue Jan 3 09:59:00 EST 2006

On Jan 3, 2006, at 8:53 a, Herbert J. Bernstein wrote:

> The logic used by RasMol for H-bonds is as follows.  I would be happy
> to add alternate approaches, but this one will remain the default
> so as not to mess up existing scripts:
> Quoting from the Sayle-Martz RasMol FAQ
> "For protein, regions of alpha helix or beta-sheet are identified by
> application of the algorithm of Kabsch and Sander. Hydrogen bonds are
> assigned when a distance-dependent electrostatic energy of
> interaction between donors and acceptors falls below a threshold
> value. No reference is made to phi or psi angles.

why doesn't RasMol use dihedral angles in hbond calculations?

Timothy Driscoll                                em: molvisions at mac.com
molvisions - see. grasp. learn.                 ph: 919-368-2667
<http://www.molvisions.com/>                    im: molvisions
usa:virginia:blacksburg                         tx: molvisions at vtext.com

More information about the Molvis-list mailing list