Subject: Polarizable models for water

From: "G. Ravishanker" <[email-masked]>
Date: Sat, 1 Oct 1994 09:55:45 -0400

Hi

	This question is related to all the discussion going on with the
charges derived for atoms to be used in MM calculations.

	We are interested in exploring polarizable model for water. The
literature has very interesting work from several labs in the past five
years or so.

	The question is basically the following. The starting point for
all these approaches seem to be an already existing model of water, on top
of which polarizability is incorporated (either as additive or
non-additive potential). As several recent messages to this list point out
directly or indirectly, the charges for atoms in existing models of water
were generated so as to satisfy the ab-initio energies. This implies that
polarizability is already implicit in the derived charges. So, adding
polarizability on top of this is likely to overestimate (or underestimate)
the effects due to polarization.

	I would like to hear comments from others on this.

Ravi
-- 
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* Ganesan Ravishanker			Ph: (203) 685-2104                 *
* Coordinator of Scientific Computing,  Fax:(203) 685-2211                 *
* Adjunct Associate Professor(Dept. of Chem.)                              *
* Wesleyan University               e-mail:[email-masked]  *
* Middletown, CT 06459.                                                    *
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