Understanding Molecular Simulation: From Algorithms to ApplicationsUnderstanding 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 coursegrained simulation technique · Novel schemes to compute the longranged forces · Hamiltonian and nonHamiltonian dynamics in the context constanttemperature and constantpressure molecular dynamics simulations · Multipletime step algorithms as an alternative for constraints · Defects in solids · The prunedenriched Rosenbluth sampling, recoilgrowth, 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. 
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LibraryThing Review
User Review  yapete  LibraryThingProbably the best book on Molecular computer simulations. Gives the how to and the physical reasoning behind it. If you are a grad student or researcher trying to get into this stuff, this is a great book to start with. Read full review
Review: Understanding Molecular Simulation: From Algorithms to Applications
User Review  Martina  GoodreadsA great, comprehensive guide to the world of simulations. Clear, precise and going from the basics, this is an excellent textbook for beginners. I particularly like that it lays good mathematical and ... Read full review