The art of molecular dynamics simulation / / D.C. Rapaport [[electronic resource]]

• Record Nr.: UNINA9910784444603321
• Autore: Rapaport D. C.
• Pubbl/distr/stampa: Cambridge : , : Cambridge University Press, , 2004
• ISBN: 1-107-14671-2; 1-139-63703-7; 0-511-64818-9; 0-511-19374-2; 0-511-56632-8; 0-511-81658-8; 0-511-19448-X
• Edizione: [Second edition.]
• Descrizione fisica: 1 online resource (xiii, 549 pages) : digital, PDF file(s)
• Disciplina: 539/.6
• Soggetti: Condensed matter - Computer simulation; Molecular dynamics - Computer simulation
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Title from publisher's bibliographic system (viewed on 05 Oct 2015).
• Nota di bibliografia: Includes bibliographical references (p. 519-531) and indexes.
• Nota di contenuto: Cover; Half-title; Title; Copyright; Contents; Preface to the first edition; Preface to the second edition; About the software; 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 supercomputers18 More about software; 19 The future; Appendix; References; Function index; Index; Colophon
• Sommario/riassunto: 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.