Explores sampling the canonical ensemble, temperature fluctuations, extended Lagrangian, and Maxwell-Boltzmann distribution in molecular dynamics simulations.
Explores the trends and challenges in modeling complex molecular systems using hierarchical multi-scale approaches, covering length-time scales, atomistic simulations, and force matching techniques.
Explores Generalized Langevin Equations and their computational implications in molecular dynamics simulations, emphasizing the impact of noise details on particle trajectories.
