Understanding Molecular Simulation, Second Edition: From Algorithms to Applications (Computational Science Series, Vol 1) |  | Authors: Daan Frenkel, Berend Smit
Publisher: Academic Press
List Price: $87.95
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Rating:  9 reviews
Sales Rank: 337993
Media: Hardcover
Edition: 2
Pages: 664
Number Of Items: 1
Shipping Weight (lbs): 2.3
Dimensions (in): 9.1 x 6.3 x 1.6
ISBN: 0122673514
Dewey Decimal Number: 539.60113
EAN: 9780122673511
ASIN: 0122673514
Publication Date: November 7, 2001
Availability: Usually ships in 1-2 business days
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Product 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.
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| Customer Reviews:
Showing reviews 1-5 of 9
 Good deal November 26, 2008
Hao Wu (IN, USA)
This book is brand new and of high quality. What's more, the price is pretty good. Thanks for the customer service.
 Understanding molecular simulation February 8, 2008
Kiyofumi Kurumisawa (JAPAN)
0 out of 1 found this review helpful
This book is goof for studying molecular. For beginner, this book is easy to understand how to do.
great book for MD basics May 6, 2007
Lorant Janosi (Houston, TX USA)
0 out of 1 found this review helpful
I was especially delighted about the Monte Carlo methods and the free energy calculation techniques.
 Old fashioned fortran, strong bias on Monte Carlo June 18, 2006
A. Einstein (Germany)
9 out of 12 found this review helpful
There is a very strong bias to MC methods in the book. What they have to say about Molecular Dynamics methods is not really new, most of it is virtually copied from the classic by Allan/Tildesley, and many MD techniques which they consider "advanced" (such as cell list methods, verlet tables, etc.) are shifted to one of the many appendices. They do not talk about ghostparticles for instance or give a detailed account of parallelized algorithms which is really state-of-the art today.
The code examples for download for the exercises, contain subtle errors, are not optimized for performance (which is THE most important thing in simulation business) and worst of all, are written in Fortran. The fact that they publish Fortran code must reflect the fact that at the time they learned how to program a computer there was no C, C++, JAVA, etc. and no object orientation in sight. Nowadays, probably no expert in programming would start a scientific and readable code in fortran. Also their definition of an algorithm is simply technically wrong. The authors are very sloppy here, have obviously no training in theoretical computer science and are obviously no experts for writing optimal code.
Scientifically, as far as physics is concerned, the book is sound, they give good arguments pro and against certain methods, but when you have already worked with Allan/Tildesley or Rappaport for many years you have the eery impression that they simply repeat many arguments from these books or from other research articles (They keep citing Allan/Tildesley a lot) Those things that are not more or less copied from other sources seems to reflect their own experience in this field which seems to be strongly limited to MC methods.
Although this book is sometimes praised I cannot really recommend it. Allan/Tildesley, and in particular the book by Rappaport are superior in stlye and in particluar as code examples are concerned. With Rappaport you get working code right away in proper C (albeit in Fortran-Style C -- again, the reason for this being the fact, that all these authors of Simulation books learned programming probably in the late 70's when Fortran was state-of-the-art). I nevertheless would recommend Rappaports book instead. The authors even offer scientific workshops based on their book (and probably make a lot of money with that). One can only hope that those are better than the coding examples of the exercises. Therefore only 2 stars.
Excellent text for beginners in simulation November 19, 2004
Kanishk Rastogi (Albany, NY United States)
7 out of 8 found this review helpful
Its an excellent book for those who are just beginners in MC & MD simulations. everything is very clearly explained with lot of examples and some related unsolved problems. the text explores this topic indetails with advanced chapters in later sections. Good for anybody int hsi field be it in materials science, physics or related fields.
Showing reviews 1-5 of 9
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