Subject: Approximate Water Treatment in MD

From: Gerald Loeffler <[email-masked]>
Date: Thu, 13 Feb 1997 13:09:11 -0800

Dear Compuational Chemists!

Question:

Which kind of approximate treatment of water in MD-simulations of
solvated systems have you used or do you know of?

Background:

The inclusion of many explicit water molecules in the MD-simulation of
solvated systems guarantees the most detailed description of hydration
effects, and is the most natural way of simulating a solution.
However, this method is notoriously wasteful in terms of CPU-time, if
one is not interested in the water itself but only in the effect of the
water on the solute molecule.

In an attempt to account for solvation effects in a computationally
cheaper way, approximate descriptions of water have been developed.
Usually, these water models are based on some sort of continuum model of
water.

My question is, what computationally cheap treatments of water have
people actually tested in MD-simulations, and how did these water models
perform?

Thank you very much in advance,
gerald
-- 

Gerald Loeffler
PostDoc in Theoretical Biochemistry

EMail: [email-masked]
Phone: +43 1 79730 554
Fax:   +43 1 7987153
SMail: I.M.P. - Research Institute of Molecular Pathology
       Dr. Bohr-Gasse 7
       A-1030 Vienna
       AUSTRIA