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Understanding Molecular Simulation

Name: Understanding Molecular Simulation
Brand: ACADEMIC PR INC
SKU: 9780323902922
Price: 47732 HUF
Availability: InStock

From Algorithms to Applications

Szerző: Daan Frenkel, Berend Smit

Nyelv:

Kötés: Puha kötésű

Kiadó: ACADEMIC PR INC

Elérhetőség: Beszállítói készleten

Küldés 10-18 napon belül

47 732 Ft

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

Információk a könyvről

Szerző

Daan Frenkel, Berend Smit

Nyelv

Angol

Kötés

Könyv - Puha kötésű

Kiadva

2023

oldal

679

EAN

9780323902922

Enbook ID

39487067

Kiadó

ACADEMIC PR INC

Súly

1184

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. Fully updated guide to both the current state and latest developments in the field of molecular simulation, including added and expanded information on such topics as molecular dynamics and statistical assessment of simulation results Gives a rounded overview by showing fundamental background information in practice via new examples in a range of key fields Provides online access to new data, algorithms and tutorial slides to support and encourage practice and learning

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Understanding Molecular Simulation

From Algorithms to Applications

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