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Understanding molecular simulation = from algorithms to applications /

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Understanding molecular simulation/ Daan Frenkel, Berend Smit.
Reminder of title:	from algorithms to applications /
Author:	Frenkel, Daan,
other author:	Smit, Berend,
Published:	San Diego :Academic Press, : c2002.,
Description:	xxii, 638 p. :ill. ; : 24 cm.;
Subject:	Molecules - Mathematical models. -
Online resource:	An electronic book accessible through the World Wide Web; click for information
Online resource:	An electronic book accessible through the World Wide Web; click for information
Online resource:	http://www.loc.gov/catdir/description/els031/2001091477.html
ISBN:	9780080519982 (electronic bk.)

Understanding molecular simulation = from algorithms to applications /
Frenkel, Daan,1948-

Understanding molecular simulationfrom algorithms to applications /[electronic resource] :Daan Frenkel, Berend Smit. - 2nd ed. - San Diego :Academic Press,c2002. - xxii, 638 p. :ill. ;24 cm. - Computational science series ;1. - Computational science (San Diego, Calif.).

Includes bibliographical references (p. [589]-617) and index.

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.

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 the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

Electronic reproduction.
Amsterdam :
Elsevier Science & Technology,
2007.

Mode of access: World Wide Web.

ISBN: 9780080519982 (electronic bk.)Subjects--Topical Terms:

641945
Molecules
--Mathematical models.Index Terms--Genre/Form:

554714
Electronic books.

LC Class. No.: QD461 / .F86 2002eb

Dewey Class. No.: 539/.6/0113

Understanding molecular simulation = from algorithms to applications /
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245 1 0 $a Understanding molecular simulation $h [electronic resource] : $b from algorithms to applications / $c Daan Frenkel, Berend Smit.
250 $a 2nd ed.
260 $a San Diego : $c c2002. $b Academic Press,
300 $a xxii, 638 p. : $b ill. ; $c 24 cm.
490 1 $a Computational science series ; $v 1
504 $a Includes bibliographical references (p. [589]-617) and index.
505 0 $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.
520 $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 the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
533 $a Electronic reproduction. $b Amsterdam : $c Elsevier Science & Technology, $d 2007. $n Mode of access: World Wide Web. $n System requirements: Web browser. $n Title from title screen (viewed on July 25, 2007). $n Access may be restricted to users at subscribing institutions.
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