Computation for Large Systems

3 Credits · Level: Graduate, Undergraduate

Computer simulation methods for small molecules to proteins in solution, as well as molecular liquids. After an introduction to the fundamental principles of these methods, i.e., statistical thermodynamics, the course will cover practical aspects of performing molecular dynamics simulations, such as set-ups for complex molecules including force fields, best-practices based on the fundamental principles, and ways to analyze simulations. Prerequisites: physical chemistry or permission of instructor