Subject: Molec.Mechanics in torsion angle space.

From: [email-masked] (Deva )
Date: Fri, 9 Jun 1995 11:58:30 -0500

Dear Netters,

Is there any public domain software to molecular mechanics calculations,
using only torsion angles as variables? If not can anyone give me references
where such calculations were carried out?
Thanks.

Devapriya Choudhury
Bioinformatics Centre,
University of Poona
Pune, Maharashtra 411 007
INDIA
e-mail [email-masked]

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From: [email-masked] (Hinsen Konrad)
Date: Fri, 9 Jun 1995 15:50:02 -0400

I can send you a preprint of an article by myself and G. Kneller, in which we
present a simulation method suitable for a large range of constrained systems.
As an example we compare several constraint models for a simple alpha-helix,
among them one with only torsional angles (i.e. phi/psi-angles). Another work
on simulations in these variables is
  L.M. Rice and A.T. Br\"unger, Proteins {\bf 19}, 277~(1994)

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Konrad Hinsen                     | E-Mail: [email-masked]
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