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The Art of Molecular Dynamics Simulation
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  • 69 b/w illus. 23 tables 92 exercises
  • Page extent: 564 pages
  • Size: 247 x 174 mm
  • Weight: 1.25 kg

Library of Congress

  • Dewey number: 539/.6
  • Dewey version: 22
  • LC Classification: QC173.457.C64 R37 2004
  • LC Subject headings:
    • Condensed matter--Computer simulation
    • Molecular dynamics--Computer simulation

Library of Congress Record

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 (ISBN-13: 9780521825689 | ISBN-10: 0521825687)

Manufactured on demand: supplied direct from the printer

$139.00 (P)

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


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.


"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 deserves wide readership." Computers in Physics

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