語系:
繁體中文
English
說明(常見問題)
登入
回首頁
切換:
標籤
|
MARC模式
|
ISBD
Understanding molecular simulation = from algorithms to applications /
紀錄類型:
書目-語言資料,印刷品 : Monograph/item
正題名/作者:
Understanding molecular simulation/ Daan Frenkel, Berend Smit.
其他題名:
from algorithms to applications /
作者:
Frenkel, Daan,
其他作者:
Smit, Berend,
出版者:
San Diego :Academic Press, : c2002.,
面頁冊數:
xxii, 638 p. :ill. ; : 24 cm.;
標題:
Molecules - Mathematical models. -
電子資源:
An electronic book accessible through the World Wide Web; click for information
電子資源:
An electronic book accessible through the World Wide Web; click for information
電子資源:
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 simulation
from 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 /
LDR
:03918cam a22003374a 4500
001
613857
003
OCoLC
005
20091026094528.0
006
m d
007
cr cn
008
091218s2002 caua sb 001 0 eng d
020
$a
9780080519982 (electronic bk.)
020
$a
0080519989 (electronic bk.)
020
$a
9780122673511 (paper)
020
$a
0122673514 (paper)
035
$a
(OCoLC)162129443
035
$a
ocn162129443
040
$a
OPELS
$c
OPELS
$d
OCLCG
$d
OKU
050
1 4
$a
QD461
$b
.F86 2002eb
082
0 4
$a
539/.6/0113
$2
22
100
1
$a
Frenkel, Daan,
$d
1948-
$3
641943
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.
650
0
$a
Molecules
$x
Mathematical models.
$3
641945
650
0
$a
Intermolecular forces
$x
Computer simulation.
$3
641944
655
7
$a
Electronic books.
$2
local
$3
554714
700
1
$a
Smit, Berend,
$d
1962-
$3
641947
710
2
$a
ScienceDirect (Online service)
$3
636041
830
0
$a
Computational science (San Diego, Calif.)
$3
641946
856
4 0
$3
ScienceDirect
$u
http://www.sciencedirect.com/science/book/9780122673511
$z
An electronic book accessible through the World Wide Web; click for information
856
4 0
$3
Referex
$u
http://www.engineeringvillage.com/controller/servlet/OpenURL?genre=book&isbn=9780122673511
$z
An electronic book accessible through the World Wide Web; click for information
856
4 2
$3
Publisher description
$u
http://www.loc.gov/catdir/description/els031/2001091477.html
筆 0 讀者評論
多媒體
評論
新增評論
分享你的心得
Export
取書館別
處理中
...
變更密碼[密碼必須為2種組合(英文和數字)及長度為10碼以上]
登入