43 citations · 111 across the 7 of their papers we have counts for
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physics.comp-ph2023★ 1 cited
RevelsMD: Reduced Variance Estimators of the Local Structure in Molecular Dynamics
Samuel W. Coles, Benjamin J. Morgan, Benjamin Rotenberg
RevelsMD is a new open source Python library, which uses reduced variance force sampling based estimators to calculate 3D particle densities and radial distribution functions from…
cond-mat.stat-mech2023★ 43 cited
Accurate Estimation of Diffusion Coefficients and their Uncertainties from Computer Simulation
Andrew R. McCluskey, Samuel W. Coles, Benjamin J. Morgan
Self-diffusion coefficients, , are routinely estimated from molecular dynamics simulations by fitting a linear model to the observed mean-squared displacements (MSDs) of mobil…