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Molecular Dynamics Simulation: Elementary Methods
"Provides a lot of reading pleasure and many new insights." -Journal of Molecular Structure
"This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics
"A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society
Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics.
Stresses easy-to-use molecules
* Provides sample calculations and figures
* Includes four complete FORTRAN codes
"This is the most entertaining, stimulating and useful book which can be thoroughly recommended to anyone with an interest in computer simulation." -Contemporary Physics
"A very useful introduction . . . more interesting to read than the often dry equation-based texts." -Journal of the American Chemical Society
Written especially for the novice, Molecular Dynamics Simulation demonstrates how molecular dynamics simulations work and how to perform them, focusing on how to devise a model for specific molecules and then how to simulate their movements using a computer. This book provides a collection of methods that until now have been scattered through the literature of the last 25 years. It reviews elements of sampling theory and discusses how modern notions of chaos and nonlinear dynamics explain the workings of molecular dynamics.
Stresses easy-to-use molecules
* Provides sample calculations and figures
* Includes four complete FORTRAN codes
487 pages, Hardcover
First published May 1, 1992
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February 3, 2012
This is an excellent first book on molecular dynamics, for a student looking for a relatively gentle introduction.
It can be daunting for undergraduates, and for some graduate students, to dive right into some of the standard texts like Allen & Tildesley. This book walks the reader slowly through many topics that other books skip right over, such as: How do you know when you have equilibrated enough? How can you estimate the error in your simulation data? What does it mean to do an accurate simulation with a model that is inaccurate? And most importantly: how can you check if your results are right?
As a consequence of this slow, methodical pace, the book fails to work its way up to any methods that are needed in a modern simulation. The focus is limited to only a single sampling method (molecular dynamics) with only two simple potentials (hard spheres and Lennard-Jones). Thermostats are not even mentioned, and the only the simplest of integrators are discussed. So, as might be expected from a book subtitled "Elementary Methods", additional reading will be needed before a student could move on to any realistic simulations. But if the fundamentals in this book are mastered, it will be a relatively simple step to learn the specifics of any more advanced methods. Given the choice, I would much rather work with such a student than with one who knew all the minutiae needed to run a simulation but didn't understand what any of them meant.
It can be daunting for undergraduates, and for some graduate students, to dive right into some of the standard texts like Allen & Tildesley. This book walks the reader slowly through many topics that other books skip right over, such as: How do you know when you have equilibrated enough? How can you estimate the error in your simulation data? What does it mean to do an accurate simulation with a model that is inaccurate? And most importantly: how can you check if your results are right?
As a consequence of this slow, methodical pace, the book fails to work its way up to any methods that are needed in a modern simulation. The focus is limited to only a single sampling method (molecular dynamics) with only two simple potentials (hard spheres and Lennard-Jones). Thermostats are not even mentioned, and the only the simplest of integrators are discussed. So, as might be expected from a book subtitled "Elementary Methods", additional reading will be needed before a student could move on to any realistic simulations. But if the fundamentals in this book are mastered, it will be a relatively simple step to learn the specifics of any more advanced methods. Given the choice, I would much rather work with such a student than with one who knew all the minutiae needed to run a simulation but didn't understand what any of them meant.
Displaying 1 of 1 review