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physics.chem-ph2021
Reduced variance analysis of molecular dynamics simulations by linear combination of estimators
Samuel W. Coles, Etienne Mangaud, Daan Frenkel +1
Building upon recent developments of force-based estimators with a reduced variance for the computation of densities, radial distribution functions or local transport properties fr…
physics.chem-ph2020★ 19 cited
Sampling mobility profiles of confined fluids with equilibrium molecular dynamics simulations
Etienne Mangaud, Benjamin Rotenberg
We show how to evaluate mobility profiles, characterizing the transport of confined fluids under a perturbation, from equilibrium molecular simulations. The correlation functions d…