Understanding Molecular Simulation

Part 1 Basics. Statistical methods: statistical mechanics; entropy and temperature; classical statistical mechanics. Monte Carlo simulations: the Monte Carlo method; a basic Monte Carlo algorithm; trial moves; applications. Molecular dynamics simulations: molecular dynamics - the idea; molecular dynamics - a programme; algorithms; hyrid Monte Carlo - bad MD as good MC; computer experiments, some applications. Part 2 Ensembles: Monte Carlo simulations in various ensembles: general approach; canonical ensemble; micro-canonical Monte Carlo; isobaric-isothermal ensemble; isotension-isothermal ensemble; grand-canonical ensemble. Molecular dynamics in various ensembles: molecular dynamics at constant temperature; on-the-fly optimization - Car-Parrinello approach. Part 3 Phase equilibria. Free energy calculations: thermodynamic integration; chemical potentials; other free energy methods; umbrella sampling. Coexistence without interfaces: the Gibbs-ensemble technique; applications; semi-grand ensemble. Phase equilibria involving solids: free energies of solids; free energies of molecular solids; tracing co-existence curves. Part 4 Advanced techniques. Constraints. Cluster moves: cluster moves; early rejection scheme. Complex fluids: biased sampling techniques; chain molecules; generation of trial orientations; fixed endpoints; grand canonical ensemble; Gibbs-ensemble simulations; beyond polymers. Free energy calculations of chain molecules: chemical potential as reversible work; Rosenbluth sampling.