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Software News and Updates Performance Enhancements for GROMACS Nonbonded Interactions on BlueGene

Abraham, Mark


Several improvements to the previously optimized GROMACS BlueGene inner loops that evaluate nonbonded interactions in molecular dynamics simulations are presented. The new improvements yielded an 11% decrease in running time for both PME and other kinds of GROMACS simulations that use nonbonded table look-ups. Some other GROMACS simulations will show a small gain.

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.21766


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