Chung, M.
, Bone, R.
, Wang, Z.
, Schwarz, K.
and Ponder, J.
(2026),
Development and Application of External Electric Fields for Advanced Polarizable Force Fields, The Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0332639, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=961727 (Accessed August 12, 2026)
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Development and Application of External Electric Fields for Advanced Polarizable Force Fields
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Author(s)
Moses Kwang Jin Chung, , Zhi Wang, , Jay Ponder
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.Citation
The Journal of Chemical Physics
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Created June 17, 2026, Updated August 11, 2026