Explores sampling the canonical ensemble, temperature fluctuations, extended Lagrangian, and molecular dynamics control of temperature.
Covers the theory and practical aspects of Monte Carlo simulations in molecular dynamics, including ensemble averages and Metropolis algorithm.
Explores optimizing Equilibrium GLE sampling efficiency and custom-tailored thermostats in atomistic modeling.
Covers the basics of Molecular Dynamics, including Verlet integrator and periodic boundary conditions.
Explores potential energy surfaces in molecular dynamics simulations and the use of mixed quantum mechanical/molecular mechanical methods.
