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KantonenetalManuscript.pdf (4.34 MB)

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

submitted on 28.07.2019, 03:47 and posted on 29.07.2019, 16:57 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.




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University of California, San Diego


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

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