Understanding Molecular Simulation: From Algorithms to Applications

by Daan Frenkel

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 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

Genres: Chemistry, Physics, Science, Computer Science, Textbooks

443 pages, Hardcover

First published July 1, 1996

Reviews

[Elspeth Smith · Rating 5 out of 5]

This book changed my life

[Martina · Rating 5 out of 5]

A great, comprehensive guide to the world of simulations. Clear, precise and going from the basics, this is an excellent textbook for beginners. I particularly like that it lays good mathematical and physical foundations of the methods and tricks used in simulations, so that the user isn't put in the situation where he/she feeds data into a black box and expects output. (Granted, I read thoroughly only the parts concerning molecular dynamics, but I also liked what little I read on Monte Carlo.)

[Andrii Kaa · Rating 5 out of 5]

It is a comprehensive guide on molecular dynamics and Monte Carlo simulations. This book is oriented more on physicists and material scientists than chemists. Despite of difficult maths, the concepts are easily understood, although sometimes the author chooses not the easiest way to introduce certain approach. Algorithms written in pseudo-code greatly simplify understanding. Being a chemist, I also think that a chapter on different kinds of force fields would be appropriate.

[Jeffrey Sung · Rating 5 out of 5]

Everyone uses this because it's one of the only algorithms book in computational chemistry.

It's certainly lacking in some areas (Monte Carlo, for instance), but overall it's pretty solid as a reference for things computational chemsitry.

[Cameozl]

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