The Art of Molecular Dynamics Simulation
The Art of Molecular Dynamics Simulation
$152.00
USDThe 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.
- Updated edition of successful and very favourably reviewed book
- Uses detailed case studies that allow real problems to be addressed
- Includes a substantial amount of new material as well as completely rewritten software
Reviews & endorsements
From reviews of the first edition: 'The book is very thorough … wide-ranging, clearly written and easy to follow … All in all a most useful book. I recommend it strongly to all researchers involved with molecular dynamics.' M. G. B. Drew, Computers and Chemistry
'What Press et al.'s Numerical Recipes … did for scientific computing in general, Dennis Rapaport's new book will do for the field of molecular-dynamics … simulation … Rapaport's book is useful … and it deserves wide readership.' R. L. Blumberg Selinger, Computers in Physics
'The book takes the reader from the beginnings of MD through to a fully featured MD simulation program with each step along the way being explained clearly … The book … is well written and deals easily with the complexities of the subject. I would gladly recommend it to any researcher in the field.' Chemistry & Industry
Product details
June 2006Adobe eBook Reader
9780511192326
0 pages
0kg
69 b/w illus. 23 tables 92 exercises
This ISBN is for an eBook version which is distributed on our behalf by a third party.
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.
