ESDW: Topics in Classical MD (Session 2)

Classical molecular dynamics (MD) is a broad field, with many domains of expertise. Those specialist domains include topics like transition path sampling (which harvests many examples of a process in order to study it at a statistical level), metadynamics (which runs a trajectory with modified dynamics that enhance sampling, and from which free energy profiles can be constructed), as well as various topics focused on the underlying dynamics, either by providing better representations of the interactions between atoms (e.g., force fields or neural network potentials) or by changing the way the dynamics are performed (e.g., integrators).