Understanding Molecular Simulation: From Algorithms to Applications [Hardcover]

Daan Frenkel (Author), B. Smit (Author)

Book Description

Publication Date: August 1, 1996 | ISBN-10: 0122673700 | ISBN-13: 978-0122673702

Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behavior on the molecular level. As these techniques become increasingly important, it is necessaryto realize that they are useful tools, but are not the goals of research. With this important distinction in mind, Understanding Molecular Simulation describes simulation techniques along with the physics behind the phenomena that these techniques simulate.
Each chapter is comprised of three components: the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique.

Key Features
* Gives a unified presentation of computational tools used to study molecular systems in the equilibrium state
* Describes simulation techniques and physics behind the phenomena simulated
* Emphasizes important topics of phase behavior and computer simulation of macro-molecular (polymer-type) substances
* Includes references to the authors home page where additional information from the authors can be found

Editorial Reviews

Review

"The book is aimed at readers who are active in computer simulation, or are planning to become so. Computer simulators are continuously confronted with questions concerning the choice of technique, because there is a bewildering variety of computational tools available. We believe that, in order to make a rational choice, a good understanding of the physics behind each technique is essential. Our aim is to provide the reader with this background. Understanding Molecular Simulations fills a niche not fully covered by other available books,...The authors cover not only how to do simulations in different ensembles, but also what is behind the various algorithms. The extent of this coverage is a novel feature of the book.... the style is friendly and interesting enough that you can learn quite a bit even without sitting down to work on your computer."
--Jan Tobochnik, Kalamazoo College, COMPUTERS IN PHYSICS, Jul-Aug 1997.

From the Back Cover

This book explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continously confronted with questions concerning the choice of a particular technique for a given application. Since a wide variety of computational tools exists, the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed.

See all Editorial Reviews

Product Details

• Hardcover: 443 pages
• Publisher: Academic Press (August 1, 1996)
• Language: English
• ISBN-10: 0122673700
• ISBN-13: 978-0122673702
• Product Dimensions: 9 x 6 x 1 inches
• Shipping Weight: 1.8 pounds
• Average Customer Review: 4.3 out of 5 stars  See all reviews (12 customer reviews)
• Amazon Best Sellers Rank: #2,915,044 in Books (See Top 100 in Books)
  • #75 in Books > Professional & Technical > Professional Science > Chemistry > Molecular Chemistry

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Customer Reviews

Most Helpful Customer Reviews

22 of 22 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: Understanding Molecular Simulation: From Algorithms to Applications (Hardcover)

This book covers many interesting topics in molecular simulation, both Monte Carlo and M.D. It focuses on understanding the main ideas rather than giving long codes. It's a good place to start, but it also covers some ideas not found in many other books. When I try to extend my molecular dynamics program I always check what Frenkel and Smit have to say about it.

32 of 35 people found the following review helpful:

4.0 out of 5 stars A nice disappointment, August 30, 2001

By 

Jose R. Valverde Carrillo "jrvalverde" (EMBnet/CNB, Madrid Spain) - See all my reviews

This review is from: Understanding Molecular Simulation: From Algorithms to Applications (Hardcover)

The title of the book is overly ambitious and falls short on its promises. The book is a good introduction to Molecular Mechanics (MM), Molecular Dynamics (MD) and Monte Carlo (MC) methods, with detailed descriptions of the methods used and FORTRAN (pseudo)code, covering from the basics to some middle-level and some advanced algorithms.
But it does NOT cover all the fields of Molecular Modelling, just the three mentioned (MM, MD and MC), there's no coverage of quantum mechanics methods, nor QSAR or other technologies. And, while it described the algorithms, I can't think of it going all the way through up to building applications. For this, Rapaport's makes a better job, and for a general intro to Molecular Modelling, Grant & Richards' Computational Chemistry is more comprehensive (albeit at a more superficial level). Nor does it provide much detail on the methods used in modelling biological macromolecules, an increasing application field for the methods discussed in the book.
All in all, this book fails to satisfy its cover title, it won't introduce to the whole field (just the areas of MM, MD and MC) nor does it go up to application level. But it IS a REAL GOOD introduction to the subjects covered and their basic algorithms,
with sample code, detailed descriptions and plenty of references to specialized articles, texts and resources.

20 of 21 people found the following review helpful:

5.0 out of 5 stars Perfect for New Grad Students, November 23, 2002

By 

Owen Hehmeyer (Princeton, NJ) - See all my reviews
(REAL NAME)   

This review is from: Understanding Molecular Simulation, Second Edition: From Algorithms to Applications (Computational Science) (Hardcover)

This book is how I bootstrapped my way into being a molecular simulationist. Anyone who can program in some language can get started writing simple routines for the basic MD and MC simulations.

I do Monte Carlo simulations at Princeton, and found this book to be the most helpful available for getting my research started. It is my most common reference, and is used extensively in writing background information for various research documents.

However, after you have written your first few codes, you will pass the level of this book and need to move on. I use it less now than I did my first year.

Every student in my group (Panagiotopoulos) has this book I think. And like me, they started with it, but moved on.