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cond-mat.stat-mech2026
Internal Trajectories and Observation Effects in Langevin Splitting Schemes
Bettina G. Keller
Langevin integrators based on operator splitting are widely used in molecular dynamics. This work examines Langevin splitting schemes from the perspective of their internal traject…
cond-mat.stat-mech2025
Estimating Solvation Free Energies with Boltzmann Generators
Maximilian Schebek, Nikolas M. Froböse, Bettina G. Keller +1
Accurate calculations of solvation free energies remain a central challenge in molecular simulations, often requiring extensive sampling and numerous alchemical intermediates to en…