How to start up? Initial configuration: Criteria for choosing initial configuration: quick relaxation to the equilibrium state. Random initial configuration: Advantage: liquid-like, easy to generate. Drawback: substantial overlaps at high densities. Use: Monte-Carlo for systems without hard-core interactions. Not suitable for hard-core interactions and MD at high densities

Why one needs statistics for describing physical phenomena? Any measurable macroscopic property is an average over a very huge number of microscopic configurations. Time scale of thermal fluctuations and basic relaxations~fs(femto second, 10-15 second). During the time interval necessary for realizing a measurement, a macroscopic system undergoes the change of its microscopic configuration for many many times!

Plan .Introduction Brief recall of statistical mechanics and thermodynamics .Molecular dynamics method (MD) .Monte Carlo method (MC) .Illustration of a few applications of MD and MC in the research works carried out in our laboratory .Tutorials on MD and MC