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Understanding Molecular Simulation - From Algorithms to Applications (Hardcover, 2nd edition)
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Understanding Molecular Simulation - From Algorithms to Applications (Hardcover, 2nd edition)
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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."
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