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.
| Original language | English |
|---|---|
| Pages (from-to) | 2041-2046 |
| Number of pages | 6 |
| Journal | Journal of Computational Chemistry |
| Volume | 32 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 15 Jul 2011 |
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