The Art of Molecular Dynamics Simulation

The Art of Molecular Dynamics Simulation

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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.After all, the nature of matter is to be found in the structure and motion of its constituent building blocks, and the dynamics is ... the bulk properties of matter - be it in the liquid, solid, or gaseous state - and the underlying interactions among the constituent atoms or molecules. ... it possible to pose questions of greater complexity, with a realistic expectation of obtaining meaningful answers; the inescapableanbsp;...

Title:The Art of Molecular Dynamics Simulation
Author: D. C. Rapaport
Publisher:Cambridge University Press - 2004-04-01

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