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Title: The Art of Molecular Dynamics Simulation by D. C. Rapaport ISBN: 0-521-59942-3 Publisher: Cambridge University Press Pub. Date: 28 April, 1997 Format: Paperback Volumes: 1 List Price(USD): $48.00 |
Average Customer Rating: 3.62 (8 reviews)
Rating: 2
Summary: Too much and too little.
Comment: This book is in some ways a reasonable introduction to MD. It's the only book I know that actually shows the derivatives of energy functions necessary for writing efficient MD code. Unfortunately it does so in a hard to follow way. This is typical of the rest of the text. The example C code is hideous both in format and style. Missing from the book are essential formulae for calculating macroscopic properties from MD simulations. It is probably the best practical guide to writing MD code, but that isn't saying much.
Rating: 4
Summary: A good introduction to Molecular Dynamics
Comment: This book constitutes a good introduction to the methods of Molecular Dynamics. Besides clear descriptions of the methods and algorithms, it includes C example implementations commented on the book to illustrate the points. It is almost an introducory 'recipe' book. For advanced tips, Frenkel-Smit will give good lead, but at the cost of less readability and Fortran (pseudo)code.
Certainly, the underlying philosophy of the code may seem awkward initially, but it is not a matter of "C design", rather of coding philosophy and program design. Once you get to understand it, it becomes easy and "natural". And what's even more important: it reflects the program design philosophy in use in the Molecular Modelling field, hence getting used to it will help you understand most existing production code.
The electronic version of the C code (available at the book's web site) is a mesh though: it lacks comments and makes heavy use of conditional compilation to render the examples from a single, convoluted source. The ingenious programmer won't be misled by this however: a simple step with the C preprocessor will distil the actual code. Not to mean it is not inconvenient anyway (sic). Certainly, it would have been a lot better if the authors had separated, cleaned and commented the code for the examples in the electronic version.
Besides, the book comes with additional, not too difficult programming assignments that make for extra fun and deeper understanding.
Once you are done with this book, you'll be in a position to really appreciate and use Frenkel-Smit and other advanced texts.
Rating: 4
Summary: Good book on subject, needs a REAL C second edition
Comment: This is a good and honest book on the subject, it needs a second edition in pure C language and not the 'f2c-like' used. Many techiques like linked lists are simple and clear in C but confuse when translated to Fortran (77 or the new 90/95 variants)
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Title: Molecular Dynamics Simulation : Elementary Methods by J. M. Haile ISBN: 047118439X Publisher: Wiley-Interscience Pub. Date: 07 March, 1997 List Price(USD): $87.95 |
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Title: Computer Simulation of Liquids by M. P. Allen, D. J. Tildesley ISBN: 0198556454 Publisher: Oxford University Press Pub. Date: August, 1989 List Price(USD): $65.00 |
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Title: Understanding Molecular Simulation by Daan Frenkel, Berend Smit ISBN: 0122673514 Publisher: Academic Press Pub. Date: 15 October, 2001 List Price(USD): $62.95 |
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Title: Molecular Modelling: Principles and Applications (2nd Edition) by Andrew R. Leach ISBN: 0582382106 Publisher: Prentice Hall Pub. Date: 30 March, 2001 List Price(USD): $83.00 |
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Title: Computational Chemistry : A Practical Guide for Applying Techniques to Real World Problems by David Young ISBN: 0471333689 Publisher: Wiley-Interscience Pub. Date: 16 February, 2001 List Price(USD): $84.95 |
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