Software News and Updates Performance Enhancements for GROMACS Nonbonded Interactions on BlueGene
Loading...
Date
Authors
Abraham, Mark
Journal Title
Journal ISSN
Volume Title
Publisher
John Wiley & Sons Inc
Abstract
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.
Description
Citation
Collections
Source
Journal of Computational Chemistry
Type
Book Title
Entity type
Access Statement
License Rights
Restricted until
2037-12-31
Downloads
File
Description