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physics.comp-ph2021★ 2 cited
Bayesian inference-driven model parameterization and model selection for 2CLJQ fluid models
Owen C. Madin, Simon Boothroyd, Richard A. Messerly +3
A high level of physical detail in a molecular model improves its ability to perform high accuracy simulations, but can also significantly affect its complexity and computational c…
physics.comp-ph2008★ 1.9k cited
Statistically optimal analysis of samples from multiple equilibrium states
Michael R. Shirts, John D. Chodera
We present a new estimator for computing free energy differences and thermodynamic expectations as well as their uncertainties from samples obtained from multiple equilibrium state…