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141222 ||| eng |
| 020 |
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|a 0122673514
|c (alk. paper)
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| 020 |
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|a 9780080519982
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| 020 |
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|a 9780122673511
|c (alk. paper)
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| 020 |
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|a 0080519989
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| 100 |
1 |
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|a Frenkel, Daan
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| 245 |
0 |
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|a Understanding molecular simulation
|h Elektronische Ressource
|b from algorithms to applications
|c Daan Frenkel, Berend Smit
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| 250 |
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|a 2nd ed
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| 260 |
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|a San Diego
|b Academic Press
|c 2002, [2002]©2002
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| 300 |
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|a online resource (xxii, 638 pages)
|b illustrations
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0 |
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|a 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
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| 505 |
0 |
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|a Includes bibliographical references (pages 589-617) and index
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| 653 |
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|a Intermolecular forces / Computer simulation
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| 653 |
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|a Monte Carlo-methode / gtt
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| 653 |
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|a Intermolecular forces / Computer simulation / fast / (OCoLC)fst00976500
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| 653 |
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|a SCIENCE / Physics / Atomic & Molecular / bisacsh
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| 653 |
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|a Molécula (modelos matemáticos) / larpcal
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| 653 |
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|a Simulatiemodellen / gtt
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| 653 |
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|a Vrije energie / gtt
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| 653 |
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|a Molecules / Mathematical models / fast / (OCoLC)fst01024875
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| 653 |
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|a Forces intermoléculaires / Simulation par ordinateur
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| 653 |
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|a Intermolecular forces / Computer simulation. Molecules / Mathematical models
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| 653 |
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|a Molécules / Modèles mathématiques
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| 653 |
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|a Simulação (estatística) / larpcal
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| 653 |
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|a Forças intermoleculares (simulação computacional) / larpcal
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| 653 |
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|a Fase-evenwichten / gtt
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| 653 |
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|a Moleculaire dynamica / gtt
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| 653 |
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|a Molecules / Mathematical models
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| 653 |
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|a Statistische mechanica / gtt
|
| 700 |
1 |
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|a Smit, Berend
|e [author]
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| 041 |
0 |
7 |
|a eng
|2 ISO 639-2
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| 989 |
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|b ESD
|a Elsevier ScienceDirect eBooks
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| 490 |
0 |
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|a Computational science series
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| 856 |
4 |
0 |
|u http://www.sciencedirect.com/science/book/9780122673511
|x Verlag
|3 Volltext
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| 082 |
0 |
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|a 539/.6/0113
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| 520 |
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|a 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
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