Understanding Molecular Simulation: From Algorithms to Applications (Computational Science Series, Vol 1) - Hardcover

Frenkel, Daan; Smit Professor, Berend

Hardcover

ISBN 10: 0122673514 ISBN 13: 9780122673511

Publisher: Academic Press, 2001

Synopsis

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 HamiltoniansExamples 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.

About this title

Review:

"...brilliantly maintains a balance between explaining the physical phenomena and performing computations. Its marvelous writing style invites scientists and students to deepen their knowledge of MD simulations." --ComputingReviews.com, January 11, 2013

"... this book brilliantly lays down the scientific foundations of the simulational approach ..." --Prof. Kurt Binder in Physics World, 1997

"... a treasure. The book is a marvellous mix of just enough formalism with an informal and readable style, sufficient detail to understand methodological advances, appropriate mathematics ..." --Prof. Mark A. Ratner in Physics Today, 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.

About this edition

• Publisher: Academic Press
• Publication date: 2001
• ISBN 10: 0122673514
• ISBN 13: 9780122673511
• Binding: Hardcover
• Edition number: 2
• Number of pages: 664