Understanding Molecular Simulation

Name: Understanding Molecular Simulation
Brand: Elsevier Science Publishing Co Inc
SKU: 9780122673511
Price: 39317 HUF
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Kötés: Kemény kötésű

Kiadó: Elsevier Science Publishing Co Inc

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Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the...

Információk a könyvről

Szerző

Frenkel

Nyelv

Angol

Kötés

Könyv - Kemény kötésű

Kiadva

2001

oldal

664

EAN

9780122673511

ISBN

0122673514

Enbook ID

04020629

Kiadó

Elsevier Science Publishing Co Inc

Súly

1196

Méretek

158 x 236 x 38

Teljes leírás

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.

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Understanding Molecular Simulation

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