Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Molecular Models of Water. I. Derivation and Description



A Wallqvist, Raymond D. Mountain


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.
Reviews in Computational Chemistry
Chap. 4


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


Wallqvist, A. and Mountain, R. (1999), Molecular Models of Water. I. Derivation and Description, Reviews in Computational Chemistry (Accessed July 14, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created May 31, 1999, Updated October 12, 2021