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In Journal of chemical theory and computation

Noncovalent interactions (NCIs) play an essential role in soft matter and biomolecular simulations. The ab initio method symmetry-adapted perturbation theory allows a precise quantitative analysis of NCIs and offers an inherent energy decomposition, enabling a deeper understanding of the nature of intermolecular interactions. However, this method is limited to small systems, for instance, dimers of molecules. Here, we present a scale-bridging approach to systematically derive an intermolecular force field from ab initio data while preserving the energy decomposition of the underlying method. We apply the model in molecular dynamics simulations of several solvents and compare two predicted thermodynamic observables-mass density and enthalpy of vaporization-to experiments and established force fields. For a data set limited to hydrocarbons, we investigate the extrapolation capabilities to molecules absent from the training set. Overall, despite the affordable moderate quality of the reference ab initio data, we find promising results. With the straightforward data set generation procedure and the lack of target data in the fitting process, we have developed a method that enables the rapid development of predictive force fields with an extra dimension of insights into the balance of NCIs.

Konrad Manuel, Wenzel Wolfgang

2021-Jul-11