| Computation of induced dipoles in molecular mechanics simulations using Graphics Processors. | |
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MedLine Citation:
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PMID: 22536925 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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In this work, we present a tentative step towards the efficient implementation of polarizable molecular mechanics force fields with GPU acceleration. The computational bottleneck of such applications is found in the treatment of electrostatics, where higher-order multipoles and a self- consistent treatment of polarization effects are needed. We have implemented a GPU accelerated code, based on the Tinker program suite, for the computation of induced dipoles. The largest test system used shows a speedup factor of over 20 for a single precision GPU implementation, when comparing to the serial CPU version. A discussion of the optimization and parameterization steps is included. Comparison between different graphic cards and CPU-GPU embedding is also given. The current work demonstrates the potential usefulness of GPU programming in accelerating this field of applications. |
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Authors:
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Frederico Pratas; Leonel Sousa; Johannes M Dieterich; Ricardo André Fernandes Mata |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-4-27 |
Journal Detail:
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Title: Journal of chemical information and modeling Volume: - ISSN: 1549-960X ISO Abbreviation: - Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-4-27 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101230060 Medline TA: J Chem Inf Model Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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