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Efficient Nonbonded Interactions for Molecular Dynamics on a Graphics Processing Unit

We describe an algorithm for computing nonbonded interactions with cutoffs on a graphics processing unit (GPU). We have incorporated it into OpenMM, a library for performing molecular simulations on high performance computer architectures. We benchmark it on a variety of systems including boxes of w...

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Bibliografische gegevens
Hoofdauteurs: Eastman, Peter, Pande, Vijay S.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2010
Onderwerpen:
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2841709/
https://ncbi.nlm.nih.gov/pubmed/19847780
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21413
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