: from algorithms to applications Frenkel, Daan. creator ; Smit, Berend. creator Daan Frenkel text San Diego : Academic Press , 2002 monographic eng

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xxii, 638 pages : illustrations : 24cm. 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. 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 solids Free energy of chain molecules Long-range interactions Biased Monte Carlo schemes Accelerating Monte Carlo sampling Tackling time-scale problems Rare events Dissipative particle dynamics /Daan Frenkel. Moleculaire dynamica Monte Carlo-methode Fase-evenwichten Statistische mechanica Molecules Mathematical models 539.6 FRE 9780122673511 : Zafaa Books & Distributors : 313/56F,Anand Nagar, Inderlok, Delhi-110035 230418 20230418145129.0