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Molecular Dynamics Simulations Using the Drude Polarizable Force Field on GPUs with OpenMM: Implementation, Validation, and Benchmarks

Presented is the implementation of the Drude force field in the open-source OpenMM simulation package allowing for access to graphical processing unit (GPU) hardware. In the Drude model, electronic degrees of freedom are represented by negatively charged particles attached to their parent atoms via...

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Bibliografske podrobnosti
izdano v:J Comput Chem
Main Authors: Huang, Jing, Lemkul, Justin A., Eastman, Peter K., MacKerell, Alexander D.
Format: Artigo
Jezik:Inglês
Izdano: 2018
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC6031474/
https://ncbi.nlm.nih.gov/pubmed/29727037
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25339
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