  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.
