Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 145, Issue 24, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4967956
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Funding
- ETH Zurich
- Swiss National Supercomputing Center CSCS [s448]
- European Research Council [341117]
- European Research Council (ERC) [341117] Funding Source: European Research Council (ERC)
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We propose a hierarchical Bayesian framework to systematically integrate heterogeneous data for the calibration of force fields in Molecular Dynamics (MD) simulations. Our approach enables the fusion of diverse experimental data sets of the physico-chemical properties of a system at different thermodynamic conditions. We demonstrate the value of this framework for the robust calibration of MD force-fields for water using experimental data of its diffusivity, radial distribution function, and density. In order to address the high computational cost associated with the hierarchical Bayesian models, we develop a novel surrogate model based on the empirical interpolation method. Further computational savings are achieved by implementing a highly parallel transitional Markov chain Monte Carlo technique. The present method bypasses possible subjective weightings of the experimental data in identifying MD force-field parameters. Published by AIP Publishing.
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