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Molecular Models of Water. I. Derivation and Description

Published

Author(s)

A Wallqvist, Raymond D. Mountain

Abstract

Molecular level computer simulations based on molecular dynamics and Monte Carlo methods have become widely used techniques in the study and modeling of aqueous systems. These simulations of water involve a few hundred to a few thousand water molecules at liquid density. Because one can form statistical mechanical averages with arbitrary precision from the generated coordinates, it is possible to calculate an exact answer. The value of a given simulation depends on the potential functions contained in the Hamiltonian for the model. The potential describing the internaction between water molecules is thus an essential component of all molecular level models of aqueous systems.
Citation
Reviews in Computational Chemistry
Volume
13
Issue
Chap. 4

Keywords

computer simulation, model, molecular dynamics, monte carlo, water

Citation

Wallqvist, A. and Mountain, R. (1999), Molecular Models of Water. I. Derivation and Description, Reviews in Computational Chemistry (Accessed June 5, 2023)
Created May 31, 1999, Updated October 12, 2021