Uncertainty Quantification in MD Simulations. Part II: Bayesian Inference of Force-Field Parameters

DOI10.1137/110853170zbMath1304.62152OpenAlexW2043625413MaRDI QIDQ4917790

Helgi Adalsteinsson, Francesco Rizzi, Bert J. Debusschere, Omar M. Knio, Maher Salloum, Habib N. Najm, Khachik V. Sargsyan

Publication date: 2 May 2013

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1137/110853170

zbMATH Keywords

inverse problemmolecular dynamicsBayesian inferenceuncertainty quantificationsurrogate modelpolynomial chaosTIP4P water

Mathematics Subject Classification ID

Gaussian processes (60G15) Bayesian inference (62F15) Bayesian problems; characterization of Bayes procedures (62C10) Interacting particle systems in time-dependent statistical mechanics (82C22) Thermal effects in solid mechanics (74F05) Numerical analysis or methods applied to Markov chains (65C40) Applications of statistics to physics (62P35) Statistical mechanics of liquids (82D15) Classical dynamic and nonequilibrium statistical mechanics (general) (82C05)

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