LAUSR

Flexible Polarizable Water Model Parameterized via Gaussian Process Regression.

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1 Published in 2022 at "Journal of chemical theory and computation"

DOI: 10.1021/acs.jctc.2c00529

Abstract: Water is one of the most common components in molecular dynamics (MD) simulations. Using Gaussian process regression for predicting the properties of a water model without the need of running a simulation whenever the parameters… read more here.

Keywords: water model; water; model; gaussian process ... See more keywords