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Numerical simulation in molecular dynamics : numerics, algorithms, parallelization, applications
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...
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| Auteurs principaux : | , , |
|---|---|
| Format : | Livre |
| Langue : | anglais |
| Titre complet : | Numerical simulation in molecular dynamics : numerics, algorithms, parallelization, applications / Michael Griebel, Gerhard Zumbusch, Stephan Knapek. |
| Publié : |
Berlin, Heidelberg :
Springer Berlin Heidelberg
, [20..] Cham : Springer Nature |
| Collection : | Texts in computational science and engineering (Internet) ; 5 |
| Accès en ligne : |
Accès Nantes Université
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| Condition d'utilisation et de reproduction : | Conditions particulières de réutilisation pour les bénéficiaires des licences nationales : https://www.licencesnationales.fr/springer-nature-ebooks-contrat-licence-ln-2017 |
| Contenu : | 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 |
| Sujets : | |
| Documents associés : | Autre format:
Numerical simulation in molecular dynamics |
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| 200 | 1 | |a Numerical simulation in molecular dynamics |e numerics, algorithms, parallelization, applications |f Michael Griebel, Gerhard Zumbusch, Stephan Knapek. | |
| 214 | 0 | |a Berlin, Heidelberg |c Springer Berlin Heidelberg | |
| 214 | 2 | |a Cham |c Springer Nature |d [20..] | |
| 225 | 2 | |a Texts in Computational Science and Engineering |v 5 | |
| 303 | |a L'impression du document génère 471 p. | ||
| 304 | |a Traduit de l'allemand : "Numerische Simulation in der Moleküldynamik : Numerik, Algorithmen, Parallelisierung, Anwendungen" | ||
| 320 | |a Bibliogr. Index | ||
| 327 | 1 | |a Computer Simulation a Key Technology |a From the Schrödinger Equation to Molecular Dynamics |a The Linked Cell Method for Short-Range Potentials |a Parallelization |a Extensions to More Complex Potentials and Molecules |a Time Integration Methods |a Mesh-Based Methods for Long-Range Potentials |a Tree Algorithms for Long-Range Potentials |a Applications from Biochemistry and Biophysics |a Prospects | |
| 330 | |a 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 | ||
| 371 | 0 | |a Accès en ligne pour les établissements français bénéficiaires des licences nationales | |
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| 452 | | | |0 128601477 |t Numerical simulation in molecular dynamics |o numerics, algorithms, parallelization, applications |f Michael Griebel, Stephan Knapek and Gerhard Zambusch |c Berlin |n Springer |d 2007 |p 1 vol. (XI-470 p.) |s Texts in computational science and engineering |y 978-3-540-68094-9 | |
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