The Art of Molecular Dynamics Simulation

ISBN-13: 9780521825689 / Angielski / Twarda / 2004 / 564 str.

D. C. Rapaport; Dennis Rapaport

Opis

In this Second Edition an extensive series of detailed case studies introduces the reader to solutions to a variety of problems connected with the way molecular interactions and motions determine the properties of matter. The methods are widely used in studying phenomena involving everything from the simplest of liquids to highly complex molecules such as proteins. In addition to a significant amount of new material, this edition features completely rewritten software. First Edition Hb (1996): 0-521-44561-2 First Edition Pb (1996): 0-521-59942-3

Recenzje

'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

Spis treści

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.