skip to content
Understanding molecular simulation : from algorithms to applications Preview this item
ClosePreview this item
Checking...

Understanding molecular simulation : from algorithms to applications

Author: Daan Frenkel; Berend Smit
Publisher: San Diego : Academic Press, ©1996.
Edition/Format:   Print book : EnglishView all editions and formats
Summary:
This book 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. Since a wide variety of computational tools exists, the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly  Read more...
Rating:

(not yet rated) 0 with reviews - Be the first.

Subjects
More like this

 

Find a copy in the library

&AllPage.SpinnerRetrieving; Finding libraries that hold this item...

Details

Material Type: Internet resource
Document Type: Book, Internet Resource
All Authors / Contributors: Daan Frenkel; Berend Smit
ISBN: 0122673700 9780122673702 0520087593 9780520087590 0520087607 9780520087606
OCLC Number: 34704988
Description: xviii, 443 pages : illustrations ; 24 cm
Contents: 1. Introduction --
2. Statistical Mechanics --
3. Monte Carlo Simulations --
4. Molecular Dynamics Simulations --
5. Monte Carlo Simulations in Various Ensembles --
6. Molecular Dynamics in Various Ensembles --
7. Free Energy Calculations --
8. Coexistence without Interfaces --
9. Phase Equilibria Involving Solids --
10. Constraints --
11. Rare Events --
12. Cluster Moves --
13. Complex Fluids --
14. Free Energy of Chain Molecules --
App. A Linear Response Theory --
App. B Long-Range Interactions --
App. C Saving CPU Time --
App. D Statistical Errors --
App. E Integration Schemes --
App. F Reference States --
App. G Statistical Mechanics of the Gibbs "Ensemble" --
App. H Some General-Purpose Algorithms --
App. I Overlapping Distribution for Polymers.
Responsibility: Daan Frenkel, Berend Smit.
More information:

Abstract:

Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behaviour on the molecular level. This work describes simulation techniques along  Read more...

Reviews

Editorial reviews

Publisher Synopsis

"The book is aimed at readers who are active in computer simulation, or are planning to become so. Computer simulators are continuously confronted with questions concerning the choice of technique, Read more...

 
User-contributed reviews
Retrieving GoodReads reviews...
Retrieving DOGObooks reviews...

Tags

Be the first.
Confirm this request

You may have already requested this item. Please select Ok if you would like to proceed with this request anyway.

Linked Data


Primary Entity

<http://www.worldcat.org/oclc/34704988> # Understanding molecular simulation : from algorithms to applications
    a schema:Book, schema:CreativeWork ;
    library:oclcnum "34704988" ;
    library:placeOfPublication <http://experiment.worldcat.org/entity/work/data/793206322#Place/san_diego> ; # San Diego
    library:placeOfPublication <http://id.loc.gov/vocabulary/countries/cau> ;
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/fase_evenwichten> ; # Fase-evenwichten
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/intermolecular_forces_computer_simulation> ; # Intermolecular forces--Computer simulation
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/estrutura_molecular_fisica> ; # Estrutura molecular (fisica)
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/vrije_energie> ; # Vrije energie
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/molekul> ; # Molekül
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/zwischenmolekulare_kraft> ; # Zwischenmolekulare Kraft
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/forces_intermoleculaires_simulation_par_ordinateur> ; # Forces intermoléculaires--Simulation par ordinateur
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/molecules_mathematical_models> ; # Molecules--Mathematical models
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/computersimulation> ; # Computersimulation
    schema:about <http://id.worldcat.org/fast/976500> ; # Intermolecular forces--Computer simulation
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/moleculaire_dynamica> ; # Moleculaire dynamica
    schema:about <http://dewey.info/class/539.60113/e20/> ;
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/molecules_structure_modeles_mathematiques> ; # Molécules--Structure--Modèles mathématiques
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/statistische_mechanica> ; # Statistische mechanica
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/statistische_physik> ; # Statistische Physik
    schema:about <http://id.worldcat.org/fast/1024875> ; # Molecules--Mathematical models
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/simulatiemodellen> ; # Simulatiemodellen
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/molecules_modeles_mathematiques> ; # Molécules--Modèles mathématiques
    schema:about <http://experiment.worldcat.org/entity/work/data/793206322#Topic/monte_carlo_methode> ; # Monte Carlo-methode
    schema:bookFormat bgn:PrintBook ;
    schema:contributor <http://viaf.org/viaf/7668670> ; # Berend Smit
    schema:copyrightYear "1996" ;
    schema:creator <http://viaf.org/viaf/55344806> ; # Daan Frenkel
    schema:datePublished "1996" ;
    schema:description "This book 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. Since a wide variety of computational tools exists, 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 the case studies used in the text. Examples are included that highlight current applications, and the codes of the case studies are available on the World Wide Web. No prior knowledge of computer simulation is assumed."@en ;
    schema:description "1. Introduction -- 2. Statistical Mechanics -- 3. Monte Carlo Simulations -- 4. Molecular Dynamics Simulations -- 5. Monte Carlo Simulations in Various Ensembles -- 6. Molecular Dynamics in Various Ensembles -- 7. Free Energy Calculations -- 8. Coexistence without Interfaces -- 9. Phase Equilibria Involving Solids -- 10. Constraints -- 11. Rare Events -- 12. Cluster Moves -- 13. Complex Fluids -- 14. Free Energy of Chain Molecules -- App. A Linear Response Theory -- App. B Long-Range Interactions -- App. C Saving CPU Time -- App. D Statistical Errors -- App. E Integration Schemes -- App. F Reference States -- App. G Statistical Mechanics of the Gibbs "Ensemble" -- App. H Some General-Purpose Algorithms -- App. I Overlapping Distribution for Polymers."@en ;
    schema:exampleOfWork <http://worldcat.org/entity/work/id/793206322> ;
    schema:inLanguage "en" ;
    schema:name "Understanding molecular simulation : from algorithms to applications"@en ;
    schema:productID "34704988" ;
    schema:publication <http://www.worldcat.org/title/-/oclc/34704988#PublicationEvent/san_diego_academic_press_1996> ;
    schema:publisher <http://experiment.worldcat.org/entity/work/data/793206322#Agent/academic_press> ; # Academic Press
    schema:url <http://catdir.loc.gov/catdir/toc/els032/96019662.html> ;
    schema:workExample <http://worldcat.org/isbn/9780520087590> ;
    schema:workExample <http://worldcat.org/isbn/9780122673702> ;
    schema:workExample <http://worldcat.org/isbn/9780520087606> ;
    umbel:isLike <http://bnb.data.bl.uk/id/resource/GB9774208> ;
    wdrs:describedby <http://www.worldcat.org/title/-/oclc/34704988> ;
    .


Related Entities

<http://experiment.worldcat.org/entity/work/data/793206322#Agent/academic_press> # Academic Press
    a bgn:Agent ;
    schema:name "Academic Press" ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/computersimulation> # Computersimulation
    a schema:Intangible ;
    schema:name "Computersimulation"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/estrutura_molecular_fisica> # Estrutura molecular (fisica)
    a schema:Intangible ;
    schema:name "Estrutura molecular (fisica)"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/forces_intermoleculaires_simulation_par_ordinateur> # Forces intermoléculaires--Simulation par ordinateur
    a schema:Intangible ;
    schema:name "Forces intermoléculaires--Simulation par ordinateur"@en ;
    schema:name "Forces intermoléculaires--Simulation par ordinateur"@fr ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/intermolecular_forces_computer_simulation> # Intermolecular forces--Computer simulation
    a schema:Intangible ;
    schema:hasPart <http://id.loc.gov/authorities/subjects/sh85067312> ;
    schema:name "Intermolecular forces--Computer simulation"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/moleculaire_dynamica> # Moleculaire dynamica
    a schema:Intangible ;
    schema:name "Moleculaire dynamica"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/molecules_modeles_mathematiques> # Molécules--Modèles mathématiques
    a schema:Intangible ;
    schema:name "Molécules--Modèles mathématiques"@en ;
    schema:name "Molécules--Modèles mathématiques"@fr ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/molecules_structure_modeles_mathematiques> # Molécules--Structure--Modèles mathématiques
    a schema:Intangible ;
    schema:name "Molécules--Structure--Modèles mathématiques"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/monte_carlo_methode> # Monte Carlo-methode
    a schema:Intangible ;
    schema:name "Monte Carlo-methode"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/simulatiemodellen> # Simulatiemodellen
    a schema:Intangible ;
    schema:name "Simulatiemodellen"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/statistische_mechanica> # Statistische mechanica
    a schema:Intangible ;
    schema:name "Statistische mechanica"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/statistische_physik> # Statistische Physik
    a schema:Intangible ;
    schema:name "Statistische Physik"@en ;
    .

<http://experiment.worldcat.org/entity/work/data/793206322#Topic/zwischenmolekulare_kraft> # Zwischenmolekulare Kraft
    a schema:Intangible ;
    schema:name "Zwischenmolekulare Kraft"@en ;
    .

<http://id.worldcat.org/fast/1024875> # Molecules--Mathematical models
    a schema:Intangible ;
    schema:name "Molecules--Mathematical models"@en ;
    .

<http://id.worldcat.org/fast/976500> # Intermolecular forces--Computer simulation
    a schema:Intangible ;
    schema:name "Intermolecular forces--Computer simulation"@en ;
    .

<http://viaf.org/viaf/55344806> # Daan Frenkel
    a schema:Person ;
    schema:birthDate "1948" ;
    schema:familyName "Frenkel" ;
    schema:givenName "Daan" ;
    schema:name "Daan Frenkel" ;
    .

<http://viaf.org/viaf/7668670> # Berend Smit
    a schema:Person ;
    schema:birthDate "1962" ;
    schema:familyName "Smit" ;
    schema:givenName "Berend" ;
    schema:name "Berend Smit" ;
    .

<http://worldcat.org/isbn/9780122673702>
    a schema:ProductModel ;
    schema:isbn "0122673700" ;
    schema:isbn "9780122673702" ;
    .

<http://worldcat.org/isbn/9780520087590>
    a schema:ProductModel ;
    schema:isbn "0520087593" ;
    schema:isbn "9780520087590" ;
    .

<http://worldcat.org/isbn/9780520087606>
    a schema:ProductModel ;
    schema:isbn "0520087607" ;
    schema:isbn "9780520087606" ;
    .


Content-negotiable representations

Close Window

Please sign in to WorldCat 

Don't have an account? You can easily create a free account.