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Dynamical reweighting for biased rare event simulations

B.G. Keller, P.G. Bolhuis – 2023

Dynamical reweighting techniques aim to recover the correct molecular dynamics from a simulation at a modified potential energy surface. They are important for unbiasing enhanced sampling simulations of molecular rare events. Here, we review the theoretical frameworks of dynamical reweighting for modified potentials. Based on an overview of kinetic models with increasing level of detail, we discuss techniques to reweight two-state dynamics, multistate dynamics and path integrals. We explore the natural link to transition path sampling, and how the effect of non-equilibrium forces can be reweighted. We end by providing an outlook on how dynamical reweighting integrates with techniques for optimizing collective variables and with modern potential energy surfaces.

Dynamical reweighting for biased rare event simulations
B.G. Keller, P.G. Bolhuis
Annu. Rev. Phys. Chem. (accepted)