AMBER Archive (2004)

Subject: Re: AMBER: positive VDWAALS

From: Michael Crowley (
Date: Sun Nov 07 2004 - 15:51:26 CST

It is most likely from the water. Note the very negative electrostatic
energy. Once in th vdW well (negative vdW energy) the highly polar water
molecules keep attracting and pull in past the point where the
vdW is negative. In other words, it takes enough vdW repulsion to equalize
the polar attraction of water to be within the positive region.
Hope that helps.

Physical mail: Dr. Michael F. Crowley
                 Department of Molecular Biology, TPC6
                 The Scripps Research Institute
                 10550 North Torrey Pines Road
                 La Jolla, California 92037

Electronic mail:
Telephone: 858/784-9290
Fax: 858/784-8688

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