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QM/MM Simulation: Blue Moon Ensemble Theory
This lecture covers the application of the Blue Moon ensemble theory in QM/MM simulations, focusing on error analysis in forces, rescaling of ionic masses, orthonormality constraints, stability comparison between CP and BO molecular dynamics, and the importance of controlling temperature in equilibration and numerical error counteraction. The instructor discusses the challenges of exploring long-range phenomena and the need for efficient electrostatic coupling schemes. Practical examples include the simulation of Leucyl-tRNA synthetase and the use of metadynamics for sampling reaction paths.