This course provides a comprehensive introduction to molecular simulation techniques, focusing on the theoretical foundations and practical applications of force fields, molecular dynamics (MD), and Monte Carlo (MC) simulations. Participants will learn to analyze molecular systems in condensed phase, extract dynamical and structural information, and set up simulations for simple systems.
The course covers the principles and limitations of MD and MC methods, as well as advanced sampling techniques for calculating free energies. By the end of the course, students will be able to critically evaluate scientific articles on molecular simulations and apply these methods to their own research.
