Understanding Molecular Simulation (Computational Science Series, Vol 1) | 
| Authors: Daan Frenkel, B. Smit
Publisher: Academic Press
Category: Book
List Price: $82.95
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Avg. Customer Rating:  8 reviews
Sales Rank: 105570
Media: Hardcover
Edition: 2nd
Number Of Items: 1
Pages: 600
Shipping Weight (lbs): 2.2
Dimensions (in): 9.1 x 6.3 x 1.6
ISBN: 0122673514
Dewey Decimal Number: 539.60113
EAN: 9780122673511
ASIN: 0122673514
Publication Date: October 15, 2001
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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: Read 3 more reviews...
 Understanding molecular simulation February 8, 2008
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
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
7 out of 9 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
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.
Perfect for New Grad Students November 24, 2002
14 out of 15 found this review helpful
This book is how I bootstrapped my way into being a molecular simulationist. Anyone who can program in some language can get started writing simple routines for the basic MD and MC simulations.I do Monte Carlo simulations at Princeton, and found this book to be the most helpful available for getting my research started. It is my most common reference, and is used extensively in writing background information for various research documents. However, after you have written your first few codes, you will pass the level of this book and need to move on. I use it less now than I did my first year. Every student in my group (Panagiotopoulos) has this book I think. And like me, they started with it, but moved on.
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