Understanding molecular simulation : from algorithms to applications
著者
書誌事項
Understanding molecular simulation : from algorithms to applications
Academic Press, c1996
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注記
Includes bibliographical references and index
内容説明・目次
内容説明
Computer simulation techniques have become almost essential in the study of the macro-molecular phenomena and phase behaviour on the molecular level. As these techniques become increasingly important, it is necessary to realize that they are useful tools, but are not the goals of research. With this distinction in mind, this work describes simulation techniques along with the physics behind the phenomena that these techniques simulate. Each chapter comprises three components - the general theoretical basis, an outline of the necessary computer code, and a few applications which illustrate the use of the technique demonstrated. The chapters also include examples of the typical practical problems that could be solved using each technique.
目次
- Part 1 Basics. Statistical methods: statistical mechanics
- entropy and temperature
- classical statistical mechanics. Monte Carlo simulations: the Monte Carlo method
- a basic Monte Carlo algorithm
- trial moves
- applications. Molecular dynamics simulations: molecular dynamics - the idea
- molecular dynamics - a programme
- algorithms
- hyrid Monte Carlo - bad MD as good MC
- computer experiments, some applications. Part 2 Ensembles: Monte Carlo simulations in various ensembles: general approach
- canonical ensemble
- micro-canonical Monte Carlo
- isobaric-isothermal ensemble
- isotension-isothermal ensemble
- grand-canonical ensemble. Molecular dynamics in various ensembles: molecular dynamics at constant temperature
- on-the-fly optimization - Car-Parrinello approach. Part 3 Phase equilibria. Free energy calculations: thermodynamic integration
- chemical potentials
- other free energy methods
- umbrella sampling. Coexistence without interfaces: the Gibbs-ensemble technique
- applications
- semi-grand ensemble. Phase equilibria involving solids: free energies of solids
- free energies of molecular solids
- tracing co-existence curves. Part 4 Advanced techniques. Constraints. Cluster moves: cluster moves
- early rejection scheme. Complex fluids: biased sampling techniques
- chain molecules
- generation of trial orientations
- fixed endpoints
- grand canonical ensemble
- Gibbs-ensemble simulations
- beyond polymers. Free energy calculations of chain molecules: chemical potential as reversible work
- Rosenbluth sampling.
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