Understanding Molecular Simulation
From Algorithms to Applications
Published on 18. July 1996
Book
Hardback
450 pages
978-0-12-267370-2 (ISBN)
Description
Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behaviour on the molecular level. As these techniques become increasingly important, it is necessary to realize that they are useful tools, but are not the goals of research. With this distinction in mind, this work describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Each chapter comprises three components - the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique.
More details
Language
English
Place of publication
San Diego
United States
Publishing group
Elsevier Science Publishing Co Inc
Target group
College/higher education
Professional and scholarly
Illustrations
index
Dimensions
Height: 236 mm
Width: 158 mm
Weight
799 gr
ISBN-13
978-0-12-267370-2 (9780122673702)
Copyright in bibliographic data is held by Nielsen Book Services Limited or its licensors: all rights reserved.
Schweitzer Classification
Other editions
New editions
Book
10/2001
2nd Edition
Academic Press
€98.50
Shipment within 15-20 days
Content
Part 1 Basics. Statistical methods: statistical mechanics; entropy and temperature; classical statistical mechanics. Monte Carlo simulations: the Monte Carlo method; a basic Monte Carlo algorithm; trial moves; applications. Molecular dynamics simulations: molecular dynamics - the idea; molecular dynamics - a programme; algorithms; hyrid Monte Carlo - bad MD as good MC; computer experiments, some applications. Part 2 Ensembles: Monte Carlo simulations in various ensembles: general approach; canonical ensemble; micro-canonical Monte Carlo; isobaric-isothermal ensemble; isotension-isothermal ensemble; grand-canonical ensemble. Molecular dynamics in various ensembles: molecular dynamics at constant temperature; on-the-fly optimization - Car-Parrinello approach. Part 3 Phase equilibria. Free energy calculations: thermodynamic integration; chemical potentials; other free energy methods; umbrella sampling. Coexistence without interfaces: the Gibbs-ensemble technique; applications; semi-grand ensemble. Phase equilibria involving solids: free energies of solids; free energies of molecular solids; tracing co-existence curves. Part 4 Advanced techniques. Constraints. Cluster moves: cluster moves; early rejection scheme. Complex fluids: biased sampling techniques; chain molecules; generation of trial orientations; fixed endpoints; grand canonical ensemble; Gibbs-ensemble simulations; beyond polymers. Free energy calculations of chain molecules: chemical potential as reversible work; Rosenbluth sampling.