The art of Molecular Dynamics Simulation

Dennis C. Rapaport

550 pages, parution le 23/03/2004 (2^eme édition)

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Résumé

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 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.

Sommaire

Introduction
Basic molecular dynamics
Simulating simple systems
Equilibrium properties of simple fluids
Dynamical properties of simple fluids
Alternative ensembles
Nonequilibrium dynamics
Rigid molecules
Flexible molecules
Geometrically constrained molecules
Internal coordinates
Many-body interactions
Long-range interactions
Step potentials
Time-dependent phenomena
Granular dynamics
Algorithms for supercomputers
More about software
The future

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Caractéristiques techniques

	PAPIER
Éditeur(s)	Cambridge University Press
Auteur(s)	Dennis C. Rapaport
Parution	23/03/2004
Édition	2^eme édition
Nb. de pages	550
Format	17,5 x 25
Couverture	Relié
Poids	1250g
Intérieur	Noir et Blanc
EAN13	9780521825689
ISBN13	978-0-521-82568-9