Subject: OPLS non-bonded potential

From: [email-masked]
Date: Wed, 12 Apr 2000 16:14:02 -0500

Greetings,
I'm hoping someone can lend some insight into a problem, that I just don't
see the answer to. According to the definition of the OPLS non-bonded
potential (Jorgensen, JACS 110, 2988, 1657) the intermolecular interaction
energy is sum of the Coulombic term ((q1*q2*e^2)/r12) and the Lennard-Jones
term. Here's my problem, what is e^2 and where does it come from ? The
charges q are in electron units, r is in angstroms, and somehow the overall
units need to end up in kcal/mol. I'm pretty sure I'm missing something
fundamental here.
thanks in advance,
-david
David Reichert, Ph.D.
Washington University School of Medicine
510 S. Kingshighway, Campus Box 8225
St Louis, MO 63110

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