Understanding molecular simulation: from algorithms to applications
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| Main Author: | |
|---|---|
| Format: | Electronic eBook |
| Language: | English |
| Published: |
San Diego
Academic Press
© 2002
|
| Edition: | 2nd ed |
| Series: | Computational science (San Diego, Calif.)
|
| Subjects: | |
| Online Access: | FAW01 FAW02 Volltext |
| Item Description: | Includes bibliographical references (pages 589-617) and index Cover; Copyright Page; Contents; Preface to the Second Edition; Preface; List of Symbols; Chapter 1. Introduction; Part I: Basics; Chapter 2. Statistical Mechanics; Chapter 3. Monte Carlo Simulations; Chapter 4. Molecular Dynamics Simulations; Part II: Ensembles; Chapter 5. Monte Carlo Simulations in Various Ensembles; Chapter 6. Molecular Dynamics in Various Ensembles; Part III: Free Energies and Phase Equilibria; Chapter 7. Free Energy Calculations; Chapter 8. The Gibbs Ensemble; Chapter 9. Other Methods to Study Coexistence; Chapter 10. Free Energies of Solids 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 |
| Physical Description: | 1 Online-Ressource (xxii, 638 pages) |
| ISBN: | 0080519989 0122673514 9780080519982 9780122673511 |
Staff View
MARC
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Record in the Search Index
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| any_adam_object | |
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| dewey-full | 539/.6/0113 |
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| dewey-ones | 539 - Modern physics |
| dewey-raw | 539/.6/0113 |
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| discipline | Physik |
| edition | 2nd ed |
| format | Electronic eBook |
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| indexdate | 2024-07-10T07:15:52Z |
| institution | BVB |
| isbn | 0080519989 0122673514 9780080519982 9780122673511 |
| language | English |
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| record_format | marc |
| series2 | Computational science (San Diego, Calif.) |
| spelling | Frenkel, Daan 1948- Verfasser (DE-588)13372302X aut Understanding molecular simulation from algorithms to applications Daan Frenkel, Berend Smit 2nd ed San Diego Academic Press © 2002 1 Online-Ressource (xxii, 638 pages) txt rdacontent c rdamedia cr rdacarrier Computational science (San Diego, Calif.) Includes bibliographical references (pages 589-617) and index Cover; Copyright Page; Contents; Preface to the Second Edition; Preface; List of Symbols; Chapter 1. Introduction; Part I: Basics; Chapter 2. Statistical Mechanics; Chapter 3. Monte Carlo Simulations; Chapter 4. Molecular Dynamics Simulations; Part II: Ensembles; Chapter 5. Monte Carlo Simulations in Various Ensembles; Chapter 6. Molecular Dynamics in Various Ensembles; Part III: Free Energies and Phase Equilibria; Chapter 7. Free Energy Calculations; Chapter 8. The Gibbs Ensemble; Chapter 9. Other Methods to Study Coexistence; Chapter 10. Free Energies of Solids 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 Intermolecular forces / Computer simulation. Molecules / Mathematical models Forces intermoléculaires / Simulation par ordinateur Molécules / Modèles mathématiques SCIENCE / Physics / Atomic & Molecular bisacsh Intermolecular forces / Computer simulation fast Molecules / Mathematical models fast Simulatiemodellen gtt Monte Carlo-methode gtt Statistische mechanica gtt Moleculaire dynamica gtt Vrije energie gtt Fase-evenwichten gtt Forças intermoleculares (simulação computacional) larpcal Molécula (modelos matemáticos) larpcal Simulação (estatística) larpcal Mathematisches Modell Intermolecular forces Computer simulation Molecules Mathematical models Zwischenmolekulare Kraft (DE-588)4191346-2 gnd rswk-swf Computersimulation (DE-588)4148259-1 gnd rswk-swf Molekül (DE-588)4039972-2 gnd rswk-swf Statistische Physik (DE-588)4057000-9 gnd rswk-swf Monte-Carlo-Simulation (DE-588)4240945-7 gnd rswk-swf Statistische Physik (DE-588)4057000-9 s Computersimulation (DE-588)4148259-1 s Molekül (DE-588)4039972-2 s 1\p DE-604 Zwischenmolekulare Kraft (DE-588)4191346-2 s 2\p DE-604 Monte-Carlo-Simulation (DE-588)4240945-7 s 3\p DE-604 Smit, Berend 1962- Sonstige (DE-588)133723046 oth http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=203101 Aggregator Volltext 1\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 2\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk 3\p cgwrk 20201028 DE-101 https://d-nb.info/provenance/plan#cgwrk |
| spellingShingle | Frenkel, Daan 1948- Understanding molecular simulation from algorithms to applications Intermolecular forces / Computer simulation. Molecules / Mathematical models Forces intermoléculaires / Simulation par ordinateur Molécules / Modèles mathématiques SCIENCE / Physics / Atomic & Molecular bisacsh Intermolecular forces / Computer simulation fast Molecules / Mathematical models fast Simulatiemodellen gtt Monte Carlo-methode gtt Statistische mechanica gtt Moleculaire dynamica gtt Vrije energie gtt Fase-evenwichten gtt Forças intermoleculares (simulação computacional) larpcal Molécula (modelos matemáticos) larpcal Simulação (estatística) larpcal Mathematisches Modell Intermolecular forces Computer simulation Molecules Mathematical models Zwischenmolekulare Kraft (DE-588)4191346-2 gnd Computersimulation (DE-588)4148259-1 gnd Molekül (DE-588)4039972-2 gnd Statistische Physik (DE-588)4057000-9 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd |
| subject_GND | (DE-588)4191346-2 (DE-588)4148259-1 (DE-588)4039972-2 (DE-588)4057000-9 (DE-588)4240945-7 |
| title | Understanding molecular simulation from algorithms to applications |
| title_auth | Understanding molecular simulation from algorithms to applications |
| title_exact_search | Understanding molecular simulation from algorithms to applications |
| title_full | Understanding molecular simulation from algorithms to applications Daan Frenkel, Berend Smit |
| title_fullStr | Understanding molecular simulation from algorithms to applications Daan Frenkel, Berend Smit |
| title_full_unstemmed | Understanding molecular simulation from algorithms to applications Daan Frenkel, Berend Smit |
| title_short | Understanding molecular simulation |
| title_sort | understanding molecular simulation from algorithms to applications |
| title_sub | from algorithms to applications |
| topic | Intermolecular forces / Computer simulation. Molecules / Mathematical models Forces intermoléculaires / Simulation par ordinateur Molécules / Modèles mathématiques SCIENCE / Physics / Atomic & Molecular bisacsh Intermolecular forces / Computer simulation fast Molecules / Mathematical models fast Simulatiemodellen gtt Monte Carlo-methode gtt Statistische mechanica gtt Moleculaire dynamica gtt Vrije energie gtt Fase-evenwichten gtt Forças intermoleculares (simulação computacional) larpcal Molécula (modelos matemáticos) larpcal Simulação (estatística) larpcal Mathematisches Modell Intermolecular forces Computer simulation Molecules Mathematical models Zwischenmolekulare Kraft (DE-588)4191346-2 gnd Computersimulation (DE-588)4148259-1 gnd Molekül (DE-588)4039972-2 gnd Statistische Physik (DE-588)4057000-9 gnd Monte-Carlo-Simulation (DE-588)4240945-7 gnd |
| topic_facet | Intermolecular forces / Computer simulation. Molecules / Mathematical models Forces intermoléculaires / Simulation par ordinateur Molécules / Modèles mathématiques SCIENCE / Physics / Atomic & Molecular Intermolecular forces / Computer simulation Molecules / Mathematical models Simulatiemodellen Monte Carlo-methode Statistische mechanica Moleculaire dynamica Vrije energie Fase-evenwichten Forças intermoleculares (simulação computacional) Molécula (modelos matemáticos) Simulação (estatística) Mathematisches Modell Intermolecular forces Computer simulation Molecules Mathematical models Zwischenmolekulare Kraft Computersimulation Molekül Statistische Physik Monte-Carlo-Simulation |
| url | http://search.ebscohost.com/login.aspx?direct=true&scope=site&db=nlebk&db=nlabk&AN=203101 |
| work_keys_str_mv | AT frenkeldaan understandingmolecularsimulationfromalgorithmstoapplications AT smitberend understandingmolecularsimulationfromalgorithmstoapplications |