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Explores the conservation of total energy in systems with time-independent potential energy, demonstrating its constancy and importance in verifying numerical integration accuracy.
Covers the basics of molecular dynamics simulations, ensemble properties, classical mechanics formulations, numerical integration, energy conservation, and constraint algorithms.
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 QM/MM simulations using the Blue Moon ensemble theory, focusing on error analysis, ionic mass rescaling, stability comparison, and temperature control.
Explores computer simulations in cell biology, focusing on Molecular Dynamics and Monte Carlo, to gain insights into complex biological systems and their limitations.
