Mapping the Drude polarizable force field onto a multipole and induced dipole model

The Journal of Chemical Physics
Jing HuangBernard R Brooks

Abstract

The induced dipole and the classical Drude oscillator represent two major approaches for the explicit inclusion of electronic polarizability into force field-based molecular modeling and simulations. In this work, we explore the equivalency of these two models by comparing condensed phase properties computed using the Drude force field and a multipole and induced dipole (MPID) model. Presented is an approach to map the electrostatic model optimized in the context of the Drude force field onto the MPID model. Condensed phase simulations on water and 15 small model compounds show that without any reparametrization, the MPID model yields properties similar to the Drude force field with both models yielding satisfactory reproduction of a range of experimental values and quantum mechanical data. Our results illustrate that the Drude oscillator model and the point induced dipole model are different representations of essentially the same physical model. However, results indicate the presence of small differences between the use of atomic multipoles and off-center charge sites. Additionally, results on the use of dispersion particle mesh Ewald further support its utility for treating long-range Lennard Jones dispersion contributions i...Continue Reading

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Citations

Nov 4, 2017·The Journal of Chemical Physics·Jean-Philip Piquemal, Kenneth D Jordan
Mar 28, 2019·Annual Review of Biophysics·Zhifeng JingPengyu Ren
Oct 3, 2018·Journal of Computer-aided Molecular Design·Samarjeet PrasadBernard R Brooks
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Dec 24, 2019·Frontiers in Molecular Biosciences·Josef Melcr, Jean-Philip Piquemal
May 30, 2019·Chemical Reviews·Dmitry BedrovChristian Schröder
Mar 16, 2019·Journal of Chemical Theory and Computation·Tommaso GiovanniniChiara Cappelli
Feb 13, 2019·Chemical Reviews·Richard M VenableRichard W Pastor
Dec 30, 2020·The Journal of Physical Chemistry. B·Jian Zhu, Jing Huang
Dec 29, 2021·Journal of Chemical Information and Modeling·Jacob M LitmanPengyu Ren
Jan 14, 2022·Physical Chemistry Chemical Physics : PCCP·Frank Jensen

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