Subject: CCL:Dihedral angle restoring force

From: [email-masked] (Eberhard von Kitzing)
Date: Tue, 30 Sep 1997 13:29:39 +0200

Dear CCLlers,

At 13:29 Uhr 29.09.1997, Gabriel Berriz wrote:
>I'm looking for computationally efficient code (or algorithm) to
>compute the restoring forces (magnitudes and directions) corresponding
>to a potential dependent on the dihedral angle formed by three
>consecutive bonds along a chain.  The desired forces act on the four
>atoms forming the three bonds.  Any pointers would be much
>appreciated.  Thank you.

In the quote give below numerically stable derivatives for the complete
range of angles of the dihedral potential are give (except for an
obvious typo in Eq 2):

     Eberhard von Kitzing (1992).
     Modeling DNA Structures.
     Progress in Nucleic Acids Research and Molecular Biology.
     San Diego, Academic Press. 89-110.

======================================================================

Eberhard von Kitzing

Max-Planck-Institut fuer Medizinische Forschung
Jahnstr. 29
D 69115 Heidelberg
Germanny

email: [email-masked]
WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/