A Generalized Einstein Relation for Markovian Friction Coefficients from Molecular Trajectories

ORAL

Abstract

We present a generalized Einstein relation for the friction coefficients associated with an underlying memory kernel in terms of observable time correlation functions. There is considerable freedom in the correlations involved, and this allows the expression to be tailored to the particular system to achieve numerical stability. We demonstrate this by recovering the site-specific friction coefficients from trajectories of a freely diffusing model trimer, and we show that the accuracy is greatly improved over established Volterra inversion methods for kernel extraction.

*This material is based upon work supported by the National Science Foundation under Grant No. CHE-2154999. The work was also supported by the Molecular Biology and Biophysics Training Program (MBBTP) under the Institute of Molecular Biology at the University of Oregon. The computational work was partially performed on the supercomputer Expanse at the San Diego Supercomputer Center, with the support of ACCESS allocation Discover ACCESS CHE100082 (ACCESS is a program supported by the National Science Foundation under Grant No. ACI-1548562). This work also benefited from access to the University of Oregon high performance computing cluster, Talapas.

–

Publication: J. M. Hall, and M. G. Guenza, A Generalized Einstein Relation for Markovian Friction Coefficients from Molecular Trajectories (PRL, submitted - 2024).

Presenters

  • Jesse M Hall

    • University of Oregon

Authors

  • Marina G Guenza

    • University of Oregon

  • Jesse M Hall

    • University of Oregon