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| UNDERSTANDING MOLECULAR SIMULATION
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 From Algorithms to Applications
To order this title, and for more information, click here
Second Edition
By
Daan Frenkel, FOM Institute for Atomic and Molecular Physics, The Netherlands
B. Smit, University of Amsterdam, Amsterdam, The Netherlands
Description
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.
Audience
Graduate students in physics and materials science departments studying molecular simulation techniques; scientists in the fields of polymers, materials science, and applied physics.
| Bibliographic details |
Hardbound, 664 pages, publication date: OCT-2001
ISBN-13: 978-0-12-267351-1
ISBN-10: 0-12-267351-4
Imprint: ACADEMIC PRESS
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| Price and Ordering |
Price:
EUR 70.95
USD 82.95
GBP 46.99
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Last update: 26 Sep 2008
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