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Path probability ratios for Langevin dynamics - exact and approximate

S. Kieninger, B.G. Keller – 2021

Path reweighting is a principally exact method to estimate dynamic properties from biased simulations - provided that the path probability ratio matches the stochastic integrator used in the simulation. Previously reported path probability ratios match the Euler-Maruyama scheme for overdamped Langevin dynamics. Since MD simulations use Langevin dynamics rather than overdamped Langevin dynamics, this severely impedes the application of path reweighting methods. Here, we derive the path probability ratio ML for Langevin dynamics propagated by a variant of the Langevin Leapfrog integrator. This new path probability ratio allows for exact reweighting of Langevin dynamics propagated by this integrator. We also show that a previously derived approximate path probability ratio Mapprox di_ers from the exact ML only by O(_4_t4), and thus yields highly accurate dynamic reweighting results. (_t is the integration time step, _ is the collision rate.) The results can likely be generalized to other Langevin integrators.

Path probability ratios for Langevin dynamics - exact and approximate
S. Kieninger, B.G. Keller
J. Chem. Phys., 154, (2021), 094102.