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

Samuel Kantonen, Hari S. Muddana, Niel M. Henriksen, Lee-Ping Wang, Michael Gilson
2019 unpublished
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
more » ... reatly 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.
doi:10.26434/chemrxiv.9121367.v1 fatcat:avenkip52beelh32vvujh6g3dq