Subject: algorithms for basic molecule manipulations

From: Ron Edgar <[email-masked]>
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: [email-masked]   
    Dept. of Materials & Interfaces   | Voice: 972-8-342136 (work)          
   The Weizmann Institute of Science  |        972-8-472766 (home)        
         Rehovot 76100 Israel         | Fax  : 972-8-344138               
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