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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…
Statistical mechanics - Monte Carlo simulations - Molecular dynamics simulations - Monte Carlo simulations in various ensembles - Molecular dynamics in various ensembles - Free energy calculations - The gibbs ensemble - Other methods to study coexistence - Free energies of solid…
