Understanding Molecular Simulation: From Algorithms to Applications (Computational Science)

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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.

Product Details

  • Format: Kindle Edition
  • File Size: 19727 KB
  • Print Length: 664 pages
  • Publisher: Academic Press; 2 edition (19 Oct. 2001)
  • Sold by:  Amazon Media EU S.à r.l.
  • Language: English
  • ASIN: B0049P1ZNI
  • Text-to-Speech: Enabled
  • X-Ray: Not Enabled
  • Word Wise: Not Enabled
  • Screen Reader: Supported
  • Enhanced Typesetting: Enabled

Customer Reviews

A great book for begginers.

3 people found this helpful.
 on 17 May 1999
This book covers many interesting topics in molecular simulation, both Monte Carlo and M.D. It focuses on understanding the main ideas rather than giving long codes. It’s a good place to start, but it also covers some ideas not found in many other books. When I try to extend my molecular dynamics program I always check what Frenkel and Smit have to say about it.

Great book

 on 4 February 2014
By Dionysios Zelios
The code is in fortran, hence it is not so useful. It could be on c or c++ istead.

A must have

 on 11 April 2015
By davide michieletto
Classic book. A must have for PhD students and above how deals with MD simulations


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