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physics.comp-ph2026
Optimal Bias Potentials via Ergodic Optimal Control and Generator Learning
Lei Guo, Carsten Hartmann, Thomas Berger +1
We investigate the computation of optimal bias potentials for accelerating transitions between metastable states and for computation of equilibrium properties in molecular dynamics…
physics.comp-ph2025
Consistent Projection of Langevin Dynamics: Preserving Thermodynamics and Kinetics in Coarse-Grained Models
Vahid Nateghi, Lara Neureither, Selma Moqvist +3
Coarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work prese…