Subject: Calculating A and B -the nonbonded Lennard-Jones Parameters in Biosym's CVFF

From: [email-masked] (Rachelle J. Bienstock)
Date: Tue, 29 Nov 94 17:25:32 -0500

In Biosym's CVFF, the nonbonded Lennard-Jones potential is written as
E=Aij/r^12-Bij/r^6 and values of A and B are listed.  Can anyone
suggest a good reference which would explain
or have information as to what is needed to calulate A and B?  and as to
units? 

Thanks,
Rachelle

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 | Dr. Rachelle Bienstock	INTERNET :[email-masked]	|
 | National Institute of						|
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