Foundations of Molecular Simulation

Set of slides on the theory behind Molecular Dynamics


I gave three expository talks in the summer of 2015 about some of the theoretical underpinnings of Molecular Dynamics for an audience of graduate students in Chemistry.

The slides for these talks are linked below:

  1. The Monte Carlo method, Markov chains, and the Metropolis algorithm.
  2. Ergodic dynamical systems.
  3. Sampling the phase space of a mechanical system.