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Understanding Molecular Simulation: From Algorithms to Applications

Description: 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 WorldWide 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.

Price: 193 AUD

Location: Hillsdale, NSW

End Time: 2024-11-08T06:42:20.000Z

Shipping Cost: 26.33 AUD

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Understanding Molecular Simulation: From Algorithms to ApplicationsUnderstanding Molecular Simulation: From Algorithms to Applications

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Item must be returned within: 30 Days

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EAN: 9780122673511

UPC: 9780122673511

ISBN: 9780122673511

MPN: N/A

Book Title: Understanding Molecular Simulation: From Algorithm

Item Length: 23.8 cm

Item Weight: 1.2 kg

Number of Pages: 664 Pages

Language: English

Publication Name: Understanding Molecular Simulation: from Algorithms to Applications

Publisher: Elsevier Science Publishing Co Inc

Publication Year: 2001

Subject: Physics

Item Height: 229 mm

Type: Textbook

Author: Daan Frenkel, B. Smit

Subject Area: Mechanical Engineering

Item Width: 152 mm

Format: Hardcover

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