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.
This book, first published in 2004, is an updated edition of successful book on molecular dynamics simulation.
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