Development and application of external electric fields for advanced polarizable force fields

External electric fields can dramatically alter the structure and dynamics of molecules and materials. The electric field response involves both the direct electrostatics and the polarization of the molecule. The polarization term is not included in non-polarizable force fields, yet it is essential for correctly describing the response. Here, we implement static and oscillating external electric fields in the Tinker molecular dynamics software for use with polarizable force fields. We demonstrate the implementation through dielectric spectra of water, dielectric spectra of an aqueous glucose solution, and trajectory analysis of an amyloid beta protein.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-06-17
DOI
https://doi.org/10.1063/5.0332639
Primary Topic
Microbial Inactivation Methods
Type
article
Field-Weighted Citation Impact
0.00

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article

Development and application of external electric fields for advanced polarizable force fields

Moses K. J. Chung, Rebecca A. Bone, Jay W. Ponder, Kathleen Schwarz et al.
The Journal of Chemical Physics
Microbial Inactivation Methods
article

Development and application of external electric fields for advanced polarizable force fields

Moses K. J. Chung, Rebecca A. Bone, Jay W. Ponder, Kathleen Schwarz, Zhi Wang
article en

Abstract

External electric fields can dramatically alter the structure and dynamics of molecules and materials. The electric field response involves both the direct electrostatics and the polarization of the molecule. The polarization term is not included in non-polarizable force fields, yet it is essential for correctly describing the response. Here, we implement static and oscillating external electric fields in the Tinker molecular dynamics software for use with polarizable force fields. We demonstrate the implementation through dielectric spectra of water, dielectric spectra of an aqueous glucose solution, and trajectory analysis of an amyloid beta protein.

The Journal of Chemical PhysicsVol. 164(23)
Washington University in St. Louis (US), Theiss Research (US), Material Measurement Laboratory (US)
National Science Foundation, National Institutes of Health, National Institute of Standards and Technology
Openalex Percentile: Top 9%
Microbial Inactivation Methods
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