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@inproceedings{1360278, author = {Filipovič, Jiří and Pazúriková, Jana and Křenek, Aleš and Spiwok, Vojtěch}, address = {Ghent, Belgie}, booktitle = {Proceedings of the 2016 European Simulation and Modelling Conference}, editor = {José Évora-Gómez and José Juan Hernandéz-Cabrera}, keywords = {molecular metadynamics; RMSD; GPU acceleration}, howpublished = {tištěná verze "print"}, language = {eng}, location = {Ghent, Belgie}, isbn = {978-90-77381-95-3}, pages = {278-280}, publisher = {EUROSIS - ETI}, title = {Accelerated RMSD Calculation for Molecular Metadynamics}, year = {2016} }
TY - JOUR ID - 1360278 AU - Filipovič, Jiří - Pazúriková, Jana - Křenek, Aleš - Spiwok, Vojtěch PY - 2016 TI - Accelerated RMSD Calculation for Molecular Metadynamics PB - EUROSIS - ETI CY - Ghent, Belgie SN - 9789077381953 KW - molecular metadynamics KW - RMSD KW - GPU acceleration N2 - 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. ER -
FILIPOVIČ, Jiří, Jana PAZÚRIKOVÁ, Aleš KŘENEK a Vojtěch SPIWOK. Accelerated RMSD Calculation for Molecular Metadynamics. In José Évora-Gómez and José Juan Hernandéz-Cabrera. \textit{Proceedings of the 2016 European Simulation and Modelling Conference}. Ghent, Belgie: EUROSIS - ETI, 2016, s.~278-280. ISBN~978-90-77381-95-3.
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