Guest lecture: Molecular Mechanics

Graduate course, UMass, Chem. Dept., 2020

I gave a lecture on molecular mechanics in Jianhan’s graduate-level statistical mechanics course.

Some Highlights:

The purpose was to motivate a month-long research project to end the course, which would require the use of molecular dynamics simulations of liquids or other simple systems and make some use of statistical mechanics to analyze their trajectories. One important aspect of the lecture, when discussing the purpose and design of an MD force field, is the relationship between interaction terms and the physical properties (and experimental data) which that term models.