Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization
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DOI: 10.1021/acs.jcim.2c01231
Abstract: Force field-based models are a Newtonian mechanics approximation of reality and are inherently noisy. Coupling models from different molecular scale domains (including single, gas-phase molecules up to multimolecule, condensed phase ensembles) is difficult, which is… read more here.
Keywords: target data; surrogate assisted; jones parameters; lennard jones ... See more keywords