ADVANCED ANALYSIS METHODS FOR MOLECULAR DYNAMICS FROM STATISTICAL MECHANICS TO MACHINE LEARNING

Credit Hours: 1.5 · Graduate

Enrollment is open to all students. Undergraduate enrollment requires instructor permission via special registration form. Modern methods to extract physical and chemical information from molecular dynamics simulation will be presented, including the determination of reaction coordinates, free energies calculations, and estimation of experimentally measureable observables. The theoretical background and different applications will be discussed. The students will apply the methods on practical examples.