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 | | Understanding Molecular Simulation: From Algorithms to Applications by Daan Frenkel, Berend Smit ISBN-10: 9780122673702 ISBN-10: 0-12-267370-0 ISBN-13: 9780122673702 ISBN-13: 978-0-12-267370-2 Hardcover 1996-08 Academic Press Find Lowest Price |
Editorials | ||
Book Description Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behavior on the molecular level. As these techniques become increasingly important, it is necessaryto realize that they are useful tools, but are not the goals of research. With this important distinction in mind, Understanding Molecular Simulation describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Each chapter is comprised of three components: the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique. Key Features * Gives a unified presentation of computational tools used to study molecular systems in the equilibrium state * Describes simulation techniques and physics behind the phenomena simulated * Emphasizes important topics of phase behavior and computer simulation of macro-molecular (polymer-type) substances * Includes references to the authors home page where additional information from the authors can be found | ||
Reviews | ||
Understanding molecular simulation This book is goof for studying molecular. For beginner, this book is easy to understand how to do. | ||
great book for MD basics I was especially delighted about the Monte Carlo methods and the free energy calculation techniques. | ||
Old fashioned fortran, strong bias on Monte Carlo 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 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 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. | ||