Molecular Dynamics Simulation: Elementary Methods (Wiley Professional) [Paperback]

J. M. Haile (Author)

Book Description

Publication Date: March 14, 1997 | ISBN-10: 047118439X | ISBN-13: 978-0471184393 | Edition: 1

"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

Editorial Reviews

From the Publisher

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

See all Editorial Reviews

Product Details

• Paperback: 512 pages
• Publisher: Wiley-Interscience; 1 edition (March 14, 1997)
• Language: English
• ISBN-10: 047118439X
• ISBN-13: 978-0471184393
• Product Dimensions: 9.2 x 6.2 x 1.1 inches
• Shipping Weight: 1.6 pounds (View shipping rates and policies)
• Average Customer Review: 5.0 out of 5 stars  See all reviews (3 customer reviews)
• Amazon Best Sellers Rank: #1,206,668 in Books (See Top 100 in Books)

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Customer Reviews

Most Helpful Customer Reviews

18 of 20 people found the following review helpful:

5.0 out of 5 stars A great book for begginers., May 16, 1999

By 

[e-mail] (Mexico City.) - See all my reviews

This review is from: Molecular Dynamics Simulation: Elementary Methods (Wiley Professional) (Paperback)

As it's name implies this book covers only elementary methods, and this makes it extremely useful for beginners. Particularly higher undergraduate and graduate students with no previous knowledge of computer simulation methods. It is very kind with the reader, being very explicit on many topics other books take for granted. The sections on hard sphere simulation are particularly long compared with other books on the subject. The code included is very well organized and helpful, every book should have it documented this way!. If you program in fortran it's very useful, but if you program in C I recommend Rapaport's book instead, altough it's a little more difficult. I particularly liked the introduction about simulation and some phylosophical aspects of it.

4 of 4 people found the following review helpful:

5.0 out of 5 stars Great introduction, April 26, 2005

By 

wiredweird "wiredweird" (Earth, or somewhere nearby) - See all my reviews
(HALL OF FAME REVIEWER)    (TOP 500 REVIEWER)   

This review is from: Molecular Dynamics Simulation: Elementary Methods (Wiley Professional) (Paperback)

If you're just getting started in molecular dynamics, especially if it's not really where you wanted to be in the first place, this may be the book for you.

The pace is brisk. Readers unsure of their calculus or Newtonian physics may struggle. The brief first chapter addresses the basics: what are the questions, which ones can computation address, and with what result. Chapters two to five develop successively more refined models up through Lennard-Jones soft-sphere models. That puts the reader about half-way through the book, to the point where it becomes less about physics and more about real chemistry. The next two chapters deal with the basics of thermodynamics and a bit on evaluating stability of the computed results.

The last third of the book is mostly appendices. The first three are decidedly of interest to the chemistry beginner, but the next dozen or so could have been dropped with no harm to the book's main content. "A Random-Number Generator" and "Conventions for Naming Variables in Fortran" are redundant and irrelevant (respectively) in most contemporary computing environments. If someone needs computing advice at that level, they're probably not ready for the load this book presents.

What's good is very good, though. The introduction material is sensible and adequately rigorous, with many and varied references at the end of each chapter. My interest in computational chemistry is mostly in the computation, not in the chemistry. Given that computational chemistry is a huge field, Haile has done a good job of keeping a sharp focus on one range of techniques and on a specific level of reader.

//wiredweird

5.0 out of 5 stars La mejor introduccion a la materia, November 5, 2009

By 

Gabriel Jesus Sanjurjo Prieto "gsanjurjo" (Spain) - See all my reviews
(REAL NAME)   

This review is from: Molecular Dynamics Simulation: Elementary Methods (Wiley Professional) (Paperback)

Este libro es el mejor que he econtrado para introducirte en el mundo de la simulacion de la dinamica molecular. Si bien hay muchos temas que no trata, como la simulacion en otros colectivos que no sean el colectivo microcanonico, la simulacion ab initio, etc, es sin duda el libro mas recomendado para los que comienzan sus andaduras en esta materia. Lo recomiendo sin duda a todo aquel que tenga curiosidad por el tema o se dedique profesionalmente a la simulacion de dinamica molecular, como texto de iniciacion. Posteriormente puede seguirse el estudio por textos como los de Frenkel y Smit o el de Allen y Tildesley, dos grandes textos para esta materia.