algorithms for basic molecule manipulations

From: Ron Edgar <csron[ AT ]wicc.weizmann.ac.il>
Subject: algorithms for basic molecule manipulations
Date: Tue, 5 Sep 1995 10:28:03 +0300 (WET)

 Dear Netters,
 I'm writing a C++ library to deal with atoms/molecules. In the
 good tradition of trying to avoid re-inventing the wheel I would
 appreciate any references (or source) to algorithms for basic operations
 which can be applied to groups of atoms defined in Cartesian OR fractional
 coordinate systems, e.g. torsion and "bend" angles, rotations
 along an arbitrary vector, etc.
 Also I would be interested in means of finding internal molecular
 symmetries for a given set of coordinates.
 Please reply directly to me, I will summarize to the group.
 Thanks,
 	Ron
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               Ron Edgar               | email: csron[ AT ]wicc.weizmann.ac.il
     Dept. of Materials & Interfaces   | Voice: 972-8-342136 (work)
    The Weizmann Institute of Science  |        972-8-472766 (home)
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