The Art of Molecular Dynamics Simulation

by D.C. Rapaport

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

564 pages, Hardcover

First published January 26, 1996

Reviews

[Hadeer ELHabashy · Rating 5 out of 5]

Science requires both observation and comprehension. Without observation there
are no facts to be comprehended; without comprehension science is mere documentation.
The basis for comprehension is theory, and the language of theoretical
science is mathematics. Theory is constructed on a foundation of hypothesis; the
fewer the hypotheses needed to explain existing observations and predict new phenomena,
the more ‘elegant’ the theory – Occam’s razor.

[Dan Gezelter]

Great overview of fast methods for neighbor lists, etc.

[Shantanu Sharma · Rating 4 out of 5]

Fantastic introduction to molecular dynamics simulations.