• Corpus ID: 214605651

Optimal estimates of diffusion coefficients from molecular dynamics simulations

@inproceedings{Bullerjahn2020OptimalEO,
  title={Optimal estimates of diffusion coefficients from molecular dynamics simulations},
  author={Jakob T{\'o}mas Bullerjahn and Soren von Bulow and Gerhard Hummer},
  year={2020}
}
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 estimates of the diffusion coefficient and its… 

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