Informace o publikaci
Accelerated RMSD Calculation for Molecular Metadynamics
| Autoři | |
|---|---|
| Rok publikování | 2016 |
| Druh | Článek ve sborníku |
| Konference | Proceedings of the 2016 European Simulation and Modelling Conference |
| Fakulta / Pracoviště MU | |
| Citace | |
| Obor | Informatika |
| Klíčová slova | molecular metadynamics; RMSD; GPU acceleration |
| Přiložené soubory | |
| Popis | In this paper, we introduce GPU acceleration of RMSD approximation, which is computationally demanding task in molecular metadynamics. Comparing to tuned CPU implementation, we have reached 4.4x speedup using mid-end GPU. The scaling of our GPU implementation is sufficient to be usable in real-world application. |
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