Understanding molecular simulation
Subtitle: from algorithms to applications
By: Daan Frenkel, Berend Smit.
Contributors: Smit, Berend, 1962-
Publisher: Academic Press
Published: 1996
Place of publication: San Diego
Language: eng
Number of pages: 443
Subjects: Intermolecular forces -- Computer simulation; Molecules -- Mathematical models
Description: This book 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. Since a wide variety of computational tools exists, 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. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed.
Notes: Includes bibliographical references (p. [417]-435) and index.