Molecular Dynamics Simulation: Elementary Methods (Monographs in Physical Chemistry)
Molecular Dynamics Simulation: Elementary Methods (Monographs in Physical Chemistry)
By J. M. Haile
Publisher: Wiley-Interscience
Number Of Pages: 490
Publication Date: 1992-05
ISBN-10 / ASIN: 0471819662
ISBN-13 / EAN: 9780471819660
Binding: Hardcover
...a very useful introduction...--Journal of the American Chemical Society
...entertaining, stimulating and useful...thoroughly recommended to anyone with an interest in computer simulation.--Contemporary Physics
Using molecular dynamics simulations to compute the motions of different molecules, scientists can discover why proteins fold together in a way that supports life, or how individual molecules combine to form. new substances. Written especially for the novice, this book shows how molecular dynamics simulations work and how to perform. them.
Summary: Great introduction
Rating: 5
If you're just getting started in molecular dynamics, especially if it's not really where you wanted to be in the first place, this may be the book for you.
The pace is brisk. Readers unsure of their calculus or Newtonian physics may struggle. The brief first chapter addresses the basics: what are the questions, which ones can computation address, and with what result. Chapters two to five develop successively more refined models up through Lennard-Jones soft-sphere models. That puts the reader about half-way through the book, to the point where it becomes less about physics and more about real chemistry. The next two chapters deal with the basics of thermodynamics and a bit on evaluating stability of the computed results.
The last third of the book is mostly appendices. The first three are decidedly of interest to the chemistry beginner, but the next dozen or so could have been dropped with no harm to the book's main content. "A Random-Number Generator" and "Conventions for Naming Variables in Fortran" are redundant and irrelevant (respectively) in most contemporary computing environments. If someone needs computing advice at that level, they're probably not ready for the load this book presents.
What's good is very good, though. The introduction material is sensible and adequately rigorous, with many and varied references at the end of each chapter. My interest in computational chemistry is mostly in the computation, not in the chemistry. Given that computational chemistry is a huge field, Haile has done a good job of keeping a sharp focus on one range of techniques and on a specific level of reader.
//wiredweird
Summary: A great book for begginers.
Rating: 5
As it's name implies this book covers only elementary methods, and this makes it extremely useful for beginners. Particularly higher undergraduate and graduate students with no previous knowledge of computer simulation methods. It is very kind with the reader, being very explicit on many topics other books take for granted. The sections on hard sphere simulation are particularly long compared with other books on the subject. The code included is very well organized and helpful, every book should have it documented this way!. If you program in fortran it's very useful, but if you program in C I recommend Rapaport's book instead, altough it's a little more difficult. I particularly liked the introduction about simulation and some phylosophical aspects of it.
http://www.filefactory.com/file/d21bf5/
http://rapidshare.com/files/90938384/Molecular_dynamics_simulation._Elementary_methods.rar
