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Understanding Molecular Simulation, Second Edition: From Algorithms to Applications (Computational Science Series, Vol 1) |  | Authors: Daan Frenkel, Berend Smit Publisher: Academic Press Category: Book
List Price: $91.95 Buy New: $39.98 as of 3/10/2010 18:49 WIT details You Save: $51.97 (57%)
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Seller: --textbooksrus-- Rating: 10 reviews
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
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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 10
A great book for begginers. May 17, 1999 saras@servidor.unam.mx (Mexico City.) 21 out of 21 found this review helpful
This book covers many interesting topics in molecular simulation, both Monte Carlo and M.D. It focuses on understanding the main ideas rather than giving long codes. It's a good place to start, but it also covers some ideas not found in many other books. When I try to extend my molecular dynamics program I always check what Frenkel and Smit have to say about it.
Perfect for New Grad Students November 24, 2002 Owen Hehmeyer (Princeton, NJ) 18 out of 19 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.
Excellent text for beginners in simulation November 19, 2004 Kanishk Rastogi (Albany, NY United States) 8 out of 9 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.
An excellent introduction September 21, 2000 Anatoli Naz (Pittsburgh, PA USA) This book is an excellent introduction to the field of molecular dynamics simulation. It is easy to follow for a scientist entering the field and at the same time contains overview of most critical topics in MD simulation. The book's major goal is to describe how to simulate liquids, however it also mentions briefly the methods for gas and liquid simulations. List of references for further readings is very useful and complete.
great book for MD basics May 6, 2007 Lorant Janosi (Houston, TX USA) 1 out of 2 found this review helpful
I was especially delighted about the Monte Carlo methods and the free energy calculation techniques.
Showing reviews 1-5 of 10
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