Subject: CCL: Conformational Isomers

From: Garcia Edgardo <[email-masked]>
Date: Wed, 22 Feb 1995 10:26:51 -0700 (MST)

About the conf. isomers question of Dongchul Lim, my opinion
is that first we should ask if we want to compare IDENTICAL or
EQUIVALENT isomers (concerning energy for example).
In the first case a simple superpossition will probably work.
In the second we can make a non-bonding energy calculation
and compare the energies or compare the distance matrix of the structures
(or some kind of invariant of them) within some allowed range of values.

Edgardo Garcia
Cristol Chem. & Biochem.
Univ. of Colorado BOULDER CO USA