Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics

The Journal of Chemical Physics
Oliver T UnkeMarkus Meuwly

Abstract

Most empirical force fields use atom-centered point charges (PCs) to represent the electrostatic potential (ESP) around molecules. While such PC models are computationally efficient, they are unable to capture anisotropic electronic features, such as σ holes or lone pairs. These features are better described using atomic multipole (MTP) moments, which significantly improve the quality of the resulting ESP. However, the improvement comes at the expense of a considerably increased computational complexity and cost for calculating the interaction energies and forces. In the present work, a novel minimal distributed charge model (MDCM) based on off-centered point charges is presented and the quality of the resulting ESP is compared to the performance of MTPs and atom-centered PC models for several test molecules. All three models are fitted using the same algorithm based on differential evolution, which is available as a Fortran90 program from the authors upon request. We show that the MDCM is capable of approximating the reference ab initio ESP with an accuracy as good as, or better than, MTPs without the need for computationally expensive higher order multipoles. Further it is demonstrated that the MDCM is numerically stable in m...Continue Reading

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Citations

Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Jun 29, 2018·Physical Chemistry Chemical Physics : PCCP·Krystel El HageMarkus Meuwly
Mar 28, 2019·Annual Review of Biophysics·Zhifeng JingPengyu Ren
Jul 10, 2020·The Journal of Chemical Physics·Debasish KonerMarkus Meuwly
Mar 12, 2021·Chemical Reviews·Oliver T UnkeKlaus-Robert Müller
Mar 1, 2018·Journal of Chemical Theory and Computation·Maurus H SchmidMarkus Meuwly
Nov 28, 2020·Journal of Chemical Theory and Computation·Mike DevereuxMarkus Meuwly
Mar 29, 2019·Journal of Chemical Theory and Computation·Pier Paolo Poier, Frank Jensen
Nov 8, 2017·Journal of Chemical Theory and Computation·Francesco FracchiaVincenzo Barone
Dec 24, 2018·Journal of Chemical Theory and Computation·Oleg I TitovVladimir A Palyulin
May 20, 2020·Journal of Chemical Theory and Computation·Alexander SpinnKlaus R Liedl
Feb 12, 2019·Journal of Chemical Information and Modeling·Joshua T HortonDaniel J Cole
Sep 25, 2021·The Journal of Physical Chemistry. B·Padmabati MondalMarkus Meuwly
Jan 14, 2022·Physical Chemistry Chemical Physics : PCCP·Frank Jensen

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