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

Jing Huang 0004, Justin A. Lemkul, Peter K. Eastman, Alexander D. MacKerell Jr.. Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks. Journal of Computational Chemistry, 39(21):1682-1689, 2018. [doi]

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