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Optimized Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters Based on Liquid-State Data

preprint
submitted on 28.07.2019 and posted on 29.07.2019 by Sophie Kantonen, Hari S. Muddana, Niel M. Henriksen, Lee-Ping Wang, Michael Gilson
We utilize a previously described Minimal Basis Iterative Stockholder (MBIS) method to carry out an atoms-in-molecules partitioning of electron densities. Information from these atomic densities is then mapped to Lennard-Jones parameters using a set of mapping parameters much smaller than the typical number of atom types in a force field. This approach is advantageous in two ways: it eliminates atom types by allowing each atom to have unique Lennard-Jones parameters, and it greatly reduces the number of parameters to be optimized. We show that this approach yields results comparable to those obtained with the typed GAFF force field, even when trained on a relatively small amount of experimental data.

Funding

GM061300

History

Email Address of Submitting Author

skantone@ucsd.edu

Institution

University of California, San Diego

Country

United States

ORCID For Submitting Author

0000-0002-5001-836X

Declaration of Conflict of Interest

MKG has an equity interest in and is a cofounder and scientific advisor of VeraChem LLC.

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