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 the Non-equilibrium GLE sampling method for atomistic modeling and discusses S-like thermostats, quantum thermostat, anharmonic systems, and zero-point energy leakage.
