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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
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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.