The Art of Molecular Dynamics Simulation

by D.C. Rapaport

The 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.

841 pages, Kindle Edition

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.