A kernel-based method (kernelized minimal distributed charge model - kMDCM) to represent the molecular electrostatic potential (ESP) in terms of off-center point charges whose positions adapts to the molecular geometry. Using Gaussian kernels and atom-atom distances as the features, the ESP for water and methanol is shown to improve by at least a factor of two compared with point charge models fit to an ensemble of structures. Combining kMDCM for the electrostatics and reproducing kernels for the bonded terms allows energy-conserving simulation of 2000 water molecules with periodic boundary conditions on the nanosecond time scale.
@article{arxiv.2406.00513,
title = {Kernel-based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations},
author = {Eric Boittier and Kai Töpfer and Mike Devereux and Markus Meuwly},
journal= {arXiv preprint arXiv:2406.00513},
year = {2024}
}