Scientific Computing, Physics - General & Miscellaneous, Biology - Molecular Biology, Physical & Theoretical Chemistry

Molecular Dynamics Simulation

Name: Molecular Dynamics Simulation
Author: J. M. Haile
ISBN: 9780471819660

by J. M. Haile

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Overview

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.

About the Author, J. M. Haile

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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Booknews

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. Annotation c. by Book News, Inc., Portland, Or.