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

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TitleMapping the Drude polarizable force field onto a multipole and induced dipole model.
Publication TypeJournal Article
Year of Publication2017
AuthorsHuang, J, Simmonett, AC, Pickard, FC, Mackerell, AD, Brooks, BR
JournalJ Chem Phys
Volume147
Issue16
Pagination161702
Date Published2017 Oct 28
ISSN1089-7690
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 in the context of polarizable force fields. The main motivation in demonstrating the transferability of parameters between the Drude and MPID models is that the more than 15 years of development of the Drude polarizable force field can now be used with MPID formalism without the need for dual-thermostat integrators nor self-consistent iterations. This opens up a wide range of new methodological opportunities for polarizable models.

DOI10.1063/1.4984113
Alternate JournalJ Chem Phys
PubMed ID29096511
PubMed Central IDPMC5459616
Grant ListR01 GM051501 / GM / NIGMS NIH HHS / United States
R01 GM072558 / GM / NIGMS NIH HHS / United States
R29 GM051501 / GM / NIGMS NIH HHS / United States
Z01 HL001051 / HL / NHLBI NIH HHS / United States