Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks

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Jing Huang, Justin A. Lemkul, Peter K. Eastman, Alexander D. MacKerell Jr.

Published: 01 Jan 2018, Last Modified: 13 May 2025J. Comput. Chem. 2018EveryoneRevisionsBibTeXCC BY-SA 4.0