| Edition |
2nd ed. |
| Description |
1 online resource (xxii, 638 pages) : illustrations. |
| Physical Medium |
polychrome |
| Description |
text file |
| Series |
Computational science series ; 1
|
|
Computational science (San Diego, Calif.)
|
| Summary |
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. |
| Bibliography |
Includes bibliographical references (pages 589-617) and index. |
| 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. |
| Local Note |
eBooks on EBSCOhost EBSCO eBook Subscription Academic Collection - North America |
| Subject |
Intermolecular forces -- Computer simulation.
|
|
Intermolecular forces -- Computer simulation. |
|
Intermolecular forces. |
|
Molecules -- Mathematical models.
|
|
Molecules -- Mathematical models. |
|
Molecules. |
| Genre/Form |
Electronic books.
|
| Added Author |
Smit, Berend, 1962- author.
|
| Other Form: |
Print version: Frenkel, Daan, 1948- Understanding molecular simulation. 2nd ed. San Diego : Academic Press, ©2002 0122673514 9780122673511 (DLC) 2001091477 (OCoLC)47901441 |
| ISBN |
9780080519982 (electronic book) |
|
0080519989 (electronic book) |
|
9780122673511 (alkaline paper) |
|
0122673514 (alkaline paper) |
|
