Understanding Molecular Simulation: From Algorithms to Applications

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9780122673702: Understanding Molecular Simulation: From Algorithms to Applications

Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behaviour on the molecular level. As these techniques become increasingly important, it is necessary to realize that they are useful tools, but are not the goals of research. With this distinction in mind, this work describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Each chapter comprises 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.

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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 Author:

Understanding Molecular Simulations
The book is aimed at readers who are active in computer simulation, orare 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.

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Daan Frenkel, B. Smit
Published by Academic Press (1996)
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