Understanding molecular simulation: from algorithms to applications
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Elektronisch E-Book |
| Sprache: | English |
| Veröffentlicht: |
San Diego
Academic Press
© 2002
|
| Ausgabe: | 2nd ed |
| Schriftenreihe: | Computational science (San Diego, Calif.)
|
| Schlagworte: | |
| Online-Zugang: | FAW01 FAW02 Volltext |
| Beschreibung: | 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 |
| Beschreibung: | 1 Online-Ressource (xxii, 638 pages) |
| ISBN: | 0080519989 0122673514 9780080519982 9780122673511 |
Internformat
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| 245 | 1 | 0 | |a Understanding molecular simulation |b from algorithms to applications |c Daan Frenkel, Berend Smit |
| 250 | |a 2nd ed | ||
| 264 | 1 | |a San Diego |b Academic Press |c © 2002 | |
| 300 | |a 1 Online-Ressource (xxii, 638 pages) | ||
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| 500 | |a 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 | ||
| 500 | |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 | ||
| 650 | 4 | |a Intermolecular forces / Computer simulation. Molecules / Mathematical models | |
| 650 | 4 | |a Forces intermoléculaires / Simulation par ordinateur | |
| 650 | 4 | |a Molécules / Modèles mathématiques | |
| 650 | 7 | |a SCIENCE / Physics / Atomic & Molecular |2 bisacsh | |
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| 650 | 7 | |a Forças intermoleculares (simulação computacional) |2 larpcal | |
| 650 | 7 | |a Molécula (modelos matemáticos) |2 larpcal | |
| 650 | 7 | |a Simulação (estatística) |2 larpcal | |
| 650 | 4 | |a Mathematisches Modell | |
| 650 | 4 | |a Intermolecular forces |x Computer simulation | |
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Datensatz im Suchindex
| _version_ | 1804175411752468480 |
|---|---|
| any_adam_object | |
| author | Frenkel, Daan 1948- |
| author_GND | (DE-588)13372302X (DE-588)133723046 |
| author_facet | Frenkel, Daan 1948- |
| author_role | aut |
| author_sort | Frenkel, Daan 1948- |
| author_variant | d f df |
| building | Verbundindex |
| bvnumber | BV043045154 |
| collection | ZDB-4-EBA |
| ctrlnum | (OCoLC)173686073 (DE-599)BVBBV043045154 |
| dewey-full | 539/.6/0113 |
| dewey-hundreds | 500 - Natural sciences and mathematics |
| dewey-ones | 539 - Modern physics |
| dewey-raw | 539/.6/0113 |
| dewey-search | 539/.6/0113 |
| dewey-sort | 3539 16 3113 |
| dewey-tens | 530 - Physics |
| discipline | Physik |
| edition | 2nd ed |
| format | Electronic eBook |
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| id | DE-604.BV043045154 |
| illustrated | Not Illustrated |
| indexdate | 2024-07-10T07:15:52Z |
| institution | BVB |
| isbn | 0080519989 0122673514 9780080519982 9780122673511 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-028469692 |
| oclc_num | 173686073 |
| open_access_boolean | |
| owner | DE-1046 DE-1047 |
| owner_facet | DE-1046 DE-1047 |
| physical | 1 Online-Ressource (xxii, 638 pages) |
| psigel | ZDB-4-EBA ZDB-4-EBA FAW_PDA_EBA |
| publishDate | 2002 |
| publishDateSearch | 2002 |
| publishDateSort | 2002 |
| publisher | Academic Press |
| 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 |