Kramers turnover: from energy diffusion to spatial diffusion using metadynamics

Abstract

We consider the rate of transition for a particle between two metastable states coupled to a thermal environment for various magnitudes of the coupling strength, using the recently proposed infrequent metadynamics approach (Tiwary and Parrinello, Phys. Rev. Lett. 111, 230602 (2013)). We are interested in understanding how this approach for obtaining rate constants performs as the dynamics regime changes from energy diffusion to spatial diffusion. Reassuringly, we find that the approach works remarkably well for various coupling strengths in the strong coupling regime, and to some extent even in the weak coupling regime.

3 pages, 1 figure, submitted to J. Chem. Phys

References in corpus (4)

• Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method
• Accurate sampling using Langevin dynamics
• Caliber based spectral gap optimization of order parameters (SGOOP) for sampling complex molecular systems
• The role of water and steric constraints in the kinetics of cavity-ligand unbinding

Cited by in corpus (4)

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