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Numerical Simulation in Molecular Dynamics

Numerics, Algorithms, Parallelization, Applications

Gebonden Engels 2007 2007e druk 9783540680949
Verwachte levertijd ongeveer 9 werkdagen

Samenvatting

This book details the necessary numerical methods, the theoretical background and foundations and the techniques involved in creating computer particle models, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text offers step-by-step explanations of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn how to write programs capable of running successful experiments for molecular dynamics.

Specificaties

ISBN13:9783540680949
Taal:Engels
Bindwijze:gebonden
Aantal pagina's:476
Uitgever:Springer Berlin Heidelberg
Druk:2007

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Inhoudsopgave

Computer Simulation — a Key Technology.- From the Schrödinger Equation to Molecular Dynamics.- The Linked Cell Method for Short-Range Potentials.- Parallelization.- Extensions to More Complex Potentials and Molecules.- Time Integration Methods.- Mesh-Based Methods for Long-Range Potentials.- Tree Algorithms for Long-Range Potentials.- Applications from Biochemistry and Biophysics.- Prospects.

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        Numerical Simulation in Molecular Dynamics