Understanding molecular simulation : from algorithms to applications /
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given applicatio...
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Main Authors: | |
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Corporate Authors: | |
Group Author: | |
Published: |
Academic Press,
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Publisher Address: | San Diego : |
Publication Dates: |
[2002] ©2002 |
Literature type: | eBook |
Language: | English |
Edition: | Second edition. |
Series: |
Computational science series ;
1 |
Subjects: | |
Online Access: |
http://www.sciencedirect.com/science/book/9780122673511 |
Summary: |
Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in. |
Carrier Form: | 1 online resource (xxii, 638 pages) : illustrations. |
Bibliography: | Includes bibliographical references (pages 589-617) and index. |
ISBN: |
9780080519982 0080519989 |
Index Number: | QD461 |
CLC: | O561.1-39 |
Contents: | Statistical mechanics -- Monte Carlo simulations -- Molecular dynamics simulations -- Monte Carlo simulations in various ensembles -- Molecular dynamics in various ensembles -- Free energy calculations -- The Gibbs ensemble -- Other methods to study coexistence -- Free energies of solids -- Free energy of chain molecules -- Long-range interactions -- Biased Monte Carlo schemes -- Accelerating Monte Carlo sampling -- Tackling time-scale problems -- Rare events -- Dissipative particle dynamics. |