Classical Molecular and Materials Modeling

Undergraduate / Graduate

This course will introduce students to the methods of molecular modeling. The topics covered will include an introduction to the origin of molecular forces, a brief introduction to statistical mechanics and ensemble methods, and an introduction to molecular dynamics and Monte Carlo simulations. The course will also cover elements of advanced sampling techniques, including parallel tempering, umbrella sampling, and other common biased sampling approaches. Students will also establish expertise in scientific programming in Python 3.