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Explores Monte Carlo techniques for sampling and simulation, covering integration, importance sampling, ergodicity, equilibration, and Metropolis acceptance.
Explores QM/MM simulations using the Blue Moon ensemble theory, focusing on error analysis, ionic mass rescaling, stability comparison, and temperature control.
Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.
Covers classical force fields, molecular dynamics simulations, and supramolecular properties, including intramolecular and intermolecular interactions.
