Syllabus
1. Minireview of statistical mechanics - thermodynamic ensembles, calculation of thermodynamic variables, correlation and distribution functions, ergodic theorem.
2. Interatomic and intermolecular potentials.
3. Integration of classical equations of motion - Verlet method, predictor-corrector (Gear) method.
4. Basics of Monte Carlo methods. Metropolis method of generation of the canonical ensemble.
5. Simulation protocole: initial conditions, entry parameters, periodic boundary conditions, interaction cutoff, Ewald summation, methods of temperature and pressure control.
6. Methods of visualization and analysis of results. Within the class there will be both theoretical lectures and practical demonstrations of computer simulations.
Annotation
Introduction to molecular dynamics and Monte Carlo methods for simulating molecular systems. Suitable primarily for Ms. and PhD. students at MFF UK and PrF UK.