Understanding molecular simulation: from algorithms to applications
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 progr…
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- Full title :Understanding molecular simulation : from algorithms to applications / Daan Frenkel, Berend Smit.
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.
Read More ↓Edition Statements
- Publication Date:©2002
- Edition:2nd ed
Publication Statements
- Publisher(s):Academic Press
- Place of Publication:San Diego
- Language:eng
- Publication Date:©2002
The Physical Object
- Description:1 online resource (xxii, 638 pages) : : illustrations
Edition Identifiers
- ISBN:9780080519982, 0080519989, 9786611019747, 661101974X
- oclc:ocn173686073
- LC Classification:QD461
- Dewey Decimal:539/.6/0113
Table of 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.
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Understanding molecular simulation: from algorithms to applications
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