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Demonstrates for novices how molecular dynamics simulations work and how to perform them, explaining how to devise a model for specific molecules and then simulate their movements using a computer. Limited to the methodology common to all problems, and to applications to hard spheres and Lennard-Jones atoms because they encompass the two forms of molecular dynamic algorithms. Includes the code for four programs in FORTRAN. -- Copyright © 1999 Book News, Inc., Portland, OR All rights reserved
Book Description
"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure
"This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics
"A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society
Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics.
Stresses easy-to-use molecules
* Provides sample calculations and figures
* Includes four complete FORTRAN codes
The publisher, John Wiley & Sons
Presented here is a methodologically-oriented treatment of molecular dynamics fundamentals as they relate to hard spheres and Lennard-Jones atoms. The focus is on ``why'' molecular dynamics works and how it is used to estimate properties. The structure revolves around Aristotle's theory of causation in which a complete explanation for a thing necessarily encompasses four causes: material, formal, efficient and final cause.
From the Back Cover
"Provides a lot of reading pleasure and many new insights." —Journal of Molecular Structure
"This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." —Contemporary Physics
"A very useful introduction . . . more interesting to read than the often dry equation-based texts." —Journal of the American Chemical Society
Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics.
Stresses easy-to-use molecules Provides sample calculations and figures Includes four complete FORTRAN codes
About the Author
J. M. HAILE is Professor of Chemical Engineering at Clemson University. His research activities are in the areas of molecular dynamics, thermodynamics, and the use of computer simulation techniques to determine thermodynamic and transport properties of fluids.
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