The Art of Molecular Dynamics Simulation

by D. C. Rapaport

Overview

The extremely powerful technique of molecular dynamics simulation involves solving the classical many-body problem in contexts relevant to the study of matter at the atomistic level. Since there is no alternative approach capable of handling this extremely broad range of problems at the required level of detail, molecular dynamics methods have proved themselves indispensable in both pure and applied research. This book, first published in 2004, is a blend of tutorial and recipe collection, providing both an introduction to the subject for beginners and a reference manual for the more experienced practitioner. It is organized as a series of case studies that take the reader through each of the steps from formulating the problem, developing the necessary software, and then using the programs to make actual measurements. The second edition of the book includes a substantial amount of new material as well as completely rewritten software.

Product Details

ISBN-13:	9781139637039
Publisher:	Cambridge University Press
Publication date:	04/01/2004
Sold by:	Barnes & Noble
Format:	eBook
File size:	81 MB
Note:	This product may take a few minutes to download.

Table of Contents

1. Introduction; 2. Basic molecular dynamics; 3. Simulating simple systems; 4. Equilibrium properties of simple fluids; 5. Dynamical properties of simple fluids; 6. Alternative ensembles; 7. Nonequilibrium dynamics; 8. Rigid molecules; 9. Flexible molecules; 10. Geometrically constrained molecules; 11. Internal coordinates; 12. Many-body interactions; 13. Long-range interactions; 14. Step potentials; 15. Time-dependent phenomena; 16. Granular dynamics; 17. Algorithms for supercomputers; 18. More about software; 19. The future.

Editorial Reviews

"What Press' Numerical Recipes did for scientific computing in general, Dennis Rapaport's new book will do for the field of molecular-dynamics simulation...designed to be useful to both beginners and experts...it deserves wide readership." Computers in Physics

From the Publisher