Molecular Dynamics Simulation

Elementary Methods

Haile, J. M.

1. Auflage April 1997
XXII, 490 Seiten, Softcover
Wiley & Sons Ltd

ISBN: 978-0-471-18439-3

John Wiley & Sons

Kurzbeschreibung

"...a very useful introduction..."--Journal of the American Chemical Society

"...entertaining, stimulating and useful...thoroughly recommended to anyone with an interest in computer simulation."--Contemporary Physics

Using molecular dynamics simulations to compute the motions of different molecules, scientists can discover why proteins fold together in a way that supports life, or how individual molecules combine to form new substances. Written especially for the novice, this book shows how molecular dynamics simulations work and how to perform them.

Verschiedenste Methoden der Moleküldynamik-Simulation, die in den letzten 25 Jahren entwickelt wurden, faßt diese besonders für Neueinsteiger geeignete Monographie übersichtlich und schlüssig zusammen. Ausgehend von der Erarbeitung eines Modells für das betrachtete Molekül wird der Rechengang zur Beschreibung der Molekülbewegungen erklärt. Auch modernste Ansätze wie Chaostheorie und nichtlineare Dynamik kommen nicht zu kurz. (11/97)

Fundamentals.

Hard Spheres.

Finite-Difference Methods.

Soft Spheres.

Static Properties.

Dynamic Properties.

Appendices.

Notation.

Bibliography.

Index.

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.