Understanding Molecular Simulation

Understanding Molecular Simulation : From Algorithms to Applications

4.41 (36 ratings by Goodreads)
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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.
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Product details

  • Hardback | 450 pages
  • 152 x 228 x 26mm | 798.32g
  • Academic Press Inc
  • San Diego, United States
  • index
  • 0122673700
  • 9780122673702

Table of contents

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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Review quote

"The book is aimed at readers who are active in computer simulation, or are planning to become so. Computer simulators are continuously confronted with questions concerning the choice of technique, because there is a bewildering variety of computational tools available. We believe that, in order to make a rational choice, a good understanding of the physics behind each technique is essential. Our aim is to provide the reader with this background. Understanding Molecular Simulations fills a niche not fully covered by other available books, ...The authors cover not only how to do simulations in different ensembles, but also what is behind the various algorithms. The extent of this coverage is a novel feature of the book.... the style is friendly and interesting enough that you can learn quite a bit even without sitting down to work on your computer."
--Jan Tobochnik, Kalamazoo College, COMPUTERS IN PHYSICS, Jul-Aug 1997.
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Rating details

36 ratings
4.41 out of 5 stars
5 50% (18)
4 42% (15)
3 8% (3)
2 0% (0)
1 0% (0)
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