New faster CHARMM molecular dynamics engine |
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| Authors: | Antti‐Pekka Hynninen Michael F Crowley |
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| Institution: | 1. Computational Science Center, National Renewable Energy Laboratory, Golden, Colorado;2. Biosciences Center, National Renewable Energy Laboratory, Colorado |
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| Abstract: | 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. © 2013 Wiley Periodicals, Inc. |
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| Keywords: | CHARMM molecular dynamics parallel programming domain decomposition |
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