New faster CHARMM molecular dynamics engine

We introduce a new faster molecular dynamics (MD) engine into the CHARMM software package. The new MD engine is faster both in serial (i.e., single CPU core) and parallel execution. Serial performance is approximately two times higher than in the previous version of CHARMM. The newly programmed para...

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Detalles Bibliográficos
Autores principales: Hynninen, Antti-Pekka, Crowley, Michael F
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BlackWell Publishing Ltd 2014
Materias:
Software News and Updates
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3966901/
https://www.ncbi.nlm.nih.gov/pubmed/24302199
http://dx.doi.org/10.1002/jcc.23501
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author Hynninen, Antti-Pekka
Crowley, Michael F
author_facet Hynninen, Antti-Pekka
Crowley, Michael F
author_sort Hynninen, Antti-Pekka
collection PubMed
description We introduce a new faster molecular dynamics (MD) engine into the CHARMM software package. The new MD engine is faster both in serial (i.e., single CPU core) and parallel execution. Serial performance is approximately two times higher than in the previous version of CHARMM. The newly programmed parallelization method allows the MD engine to parallelize up to hundreds of CPU cores.
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spelling pubmed-39669012014-12-15 New faster CHARMM molecular dynamics engine Hynninen, Antti-Pekka Crowley, Michael F J Comput Chem Software News and Updates We introduce a new faster molecular dynamics (MD) engine into the CHARMM software package. The new MD engine is faster both in serial (i.e., single CPU core) and parallel execution. Serial performance is approximately two times higher than in the previous version of CHARMM. The newly programmed parallelization method allows the MD engine to parallelize up to hundreds of CPU cores. BlackWell Publishing Ltd 2014-02-15 2013-12-02 /pmc/articles/PMC3966901/ /pubmed/24302199 http://dx.doi.org/10.1002/jcc.23501 Text en Copyright © 2013 The Authors. Journal of Computational Chemistry published by Wiley Periodicals, Inc. http://creativecommons.org/licenses/by/3.0/ This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Software News and Updates
Hynninen, Antti-Pekka
Crowley, Michael F
New faster CHARMM molecular dynamics engine
title New faster CHARMM molecular dynamics engine
title_full New faster CHARMM molecular dynamics engine
title_fullStr New faster CHARMM molecular dynamics engine
title_full_unstemmed New faster CHARMM molecular dynamics engine
title_short New faster CHARMM molecular dynamics engine
title_sort new faster charmm molecular dynamics engine
topic Software News and Updates
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3966901/
https://www.ncbi.nlm.nih.gov/pubmed/24302199
http://dx.doi.org/10.1002/jcc.23501
work_keys_str_mv AT hynninenanttipekka newfastercharmmmoleculardynamicsengine
AT crowleymichaelf newfastercharmmmoleculardynamicsengine

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