Optimal estimates of diffusion coefficients from molecular dynamics simulations.

Published: Mar 20, 2020
Abstract
Translational diffusion coefficients are routinely estimated from molecular dynamics simulations. Linear fits to mean squared displacement (MSD) curves have become the de facto standard, from simple liquids to complex biomacromolecules. Nonlinearities in MSD curves at short times are handled with a wide variety of ad hoc practices, such as partial and piece-wise fitting of the data. Here, we present a rigorous framework to obtain reliable...
Paper Details
Title
Optimal estimates of diffusion coefficients from molecular dynamics simulations.
Published Date
Mar 20, 2020
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