Overview
- One of the first textbooks in the highly-relevant topic (material science, molecular modelling, drug design, nanotechnology)
- Includes supplementary material: sn.pub/extras
Part of the book series: Texts in Computational Science and Engineering (TCSE, volume 5)
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Table of contents (10 chapters)
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Front Matter
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Back Matter
Keywords
About this book
Particle models play an important role in many applications in physics, chemistry and biology. They can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail both the necessary numerical methods and techniques (linked-cell method, SPME-method, tree codes, multipole technique) and the theoretical background and foundations. It illustrates the aspects modelling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. Furthermore, detailed explanations are given to the different steps of numerical simulation, and code examples are provided. With the description of the algorithms and the presentation of the results of various simulations from the areas material science, nanotechnology, biochemistry and astrophysics, the reader of this book will be able to write his own programs for molecular dynamics step by step and to run successful experiments.
Reviews
From the reviews:
“Authors’ aim for this book was to present the necessary numerical techniques of molecular dynamics in a compact form, to enable readers to write their own programs in the programming language C, implement these programs on parallel computers using MPI, and be motivated to repeat the presented numerical experiments … . This goal has certainly been achieved and the book is strongly recommended both for individual study and as the basis for a graduate course for a wide range of computational mathematics and physics students.” (Sebastian Reich, SIAM Review, Vol. 52 (1), 2010)Authors and Affiliations
Bibliographic Information
Book Title: Numerical Simulation in Molecular Dynamics
Book Subtitle: Numerics, Algorithms, Parallelization, Applications
Authors: Michael Griebel, Gerhard Zumbusch, Stephan Knapek
Series Title: Texts in Computational Science and Engineering
DOI: https://doi.org/10.1007/978-3-540-68095-6
Publisher: Springer Berlin, Heidelberg
eBook Packages: Mathematics and Statistics, Mathematics and Statistics (R0)
Copyright Information: Springer-Verlag Berlin Heidelberg 2007
Hardcover ISBN: 978-3-540-68094-9Published: 09 August 2007
Softcover ISBN: 978-3-642-08776-9Published: 30 November 2010
eBook ISBN: 978-3-540-68095-6Published: 16 August 2007
Series ISSN: 1611-0994
Series E-ISSN: 2197-179X
Edition Number: 1
Number of Pages: XII, 476
Number of Illustrations: 137 b/w illustrations, 43 illustrations in colour
Topics: Physical Chemistry, Simulation and Modeling, Computational Science and Engineering, Numerical Analysis, Math. Applications in Chemistry, Theoretical, Mathematical and Computational Physics