Understanding Molecular Simulation: From Algorithms to Applications

by Daan Frenkel, B. Smit

Understanding Molecular Simulation explains molecular simulation from a chemical-physics and statistical-mechanics perspective. It highlights how physical concepts are used to develop better algorithms and expand the range of applicability of simulations. Understanding Molecular Simulation is equally relevant for those who develop new code and those who use existing packages. Both groups are continuously confronted with the question of which computational technique best suits a given application. Understanding Molecular Simulation provides readers with the foundational knowledge they need to learn about, select and apply the most appropriate of these tools to their own work. The implementation of simulation methods is illustrated in pseudocodes, and their practical use is shown via case studies presented throughout the text. Since the second edition’s publication, the simulation world has expanded existing techniques have continued to develop, and new ones have emerged, opening up novel application areas. This new edition aims to describe these new developments without becoming exhaustive; examples are included that highlight current uses, and several new examples have been added to illustrate recent applications. Examples, case studies, questions, and downloadable algorithms are also included to support learning. No prior knowledge of computer simulation is assumed.

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

679 pages, Paperback

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]

CH4