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New publications: Path probability ratios for Langevin dynamics -Exact and approximate

Reference and reweighted path probabilities, first three dominant MSM left eigenfunctions and corresponding timescales for Langevin dynamics.

Reference and reweighted path probabilities, first three dominant MSM left eigenfunctions and corresponding timescales for Langevin dynamics.
Image Credit: S. Kieninger, B. G. Keller, J. Chem. Phys., 154, (2021), 094102.

News from Mar 01, 2021

"The Journal of Chemical Physics" has recently published "Path probability ratios for Langevin dynamics - Exact and approximate" by M.Sc. Stefanie Kieninger and Prof. Dr. Bettina Keller.
We derived the exact path probability ratio for Langevin dynamics propagated by the ISP integrator which allows for exact potential reweighting using these dynamics. In this work, we provide two strategies to derive the Langevin path probability ratio, algorithms for the implementation and we proof mathematically that the path probability ratio for overdamped Langevin dynamics is a good approximation to the exact path probability ratio.

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