Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit.

Format:

Book

Author/Creator:

Frenkel, Daan, 1948-

Contributor:

Smit, Berend, 1962-

Class of 1924 Book Fund.

Series:

Computational science (San Diego, Calif.)

Language:

English

Subjects (All):

Intermolecular forces--Computer simulation.

Intermolecular forces.

Molecules--Mathematical models.

Molecules.

Moleküllerarası kuvvetler--Bilgisayar benzeşimi.

Moleküller--Matematiksel modeller.

Local Subjects:

Moleküllerarası kuvvetler--Bilgisayar benzeşimi.

Moleküller--Matematiksel modeller.

Physical Description:

xxii, 638 pages : illustrations ; 24 cm.

Edition:

Second edition.

Place of Publication:

San Diego : Academic Press, [2002]

Summary:

Providing a unified presentation of computational tools used to study molecular systems, this book explains the physics behind the recipes of molecular simulation for materials science.

Contents:

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.

Notes:

Includes bibliographical references (pages 589-617) and index.

Local Notes:

Acquired for the Penn Libraries with assistance from the Class of 1924 Book Fund.

ISBN:

0122673514

9780122673511

OCLC:

47901441

Publisher Number:

99811596623

Online:

Publisher description