Understanding Molecular Simulation, Second Edition: From Algorithms to Applications

by Daan Frenkel, Berend Smit

Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so 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.

Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on:

· Transition path sampling and diffusive barrier crossing to simulaterare events
· Dissipative particle dynamic as a course-grained simulation technique
· Novel schemes to compute the long-ranged forces
· Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations
· Multiple-time step algorithms as an alternative for constraints
· Defects in solids
· The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules
· Parallel tempering for glassy Hamiltonians

Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

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

664 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]

CH4