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Numerical Simulation in Molecular Dynamics [electronic resource] : Numerics, Algorithms, Parallelization, Applications / by Michael Griebel, Gerhard Zumbusch, Stephan Knapek.

By: Griebel, Michael [author.].
Contributor(s): Zumbusch, Gerhard [author.] | Knapek, Stephan [author.] | SpringerLink (Online service).
Material type: TextTextSeries: Texts in Computational Science and Engineering: 5Publisher: Berlin, Heidelberg : Springer Berlin Heidelberg, 2007Description: XII, 476 p. 180 illus., 43 illus. in color. online resource.Content type: text Media type: computer Carrier type: online resourceISBN: 9783540680956.Subject(s): Chemistry, Physical organic | Computer simulation | Computer science | Numerical analysis | Chemistry -- Mathematics | Physical Chemistry | Simulation and Modeling | Computational Science and Engineering | Numerical Analysis | Math. Applications in Chemistry | Theoretical, Mathematical and Computational PhysicsAdditional physical formats: Printed edition:: No title; Printed edition:: No title; Printed edition:: No titleDDC classification: 541 Online resources: Click here to access online
Contents:
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.
In: Springer eBooksSummary: 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.
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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.

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.

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