Molecular dynamics and integrators

This lecture covers the path integral methods in atomistic modeling, focusing on molecular dynamics and sampling. The instructor explains how Hamilton's equations generate trajectories that do not obey detailed balance but fulfill necessary conditions. Various integrators, such as the symmetric-split velocity Verlet, are discussed for discrete time step integration. The lecture also addresses monitoring integration errors, the conservation of energy in Hamiltonian MD, and the importance of controlling time step errors in MD simulations.