Publication details

Accelerated RMSD Calculation for Molecular Metadynamics

Authors

FILIPOVIČ Jiří PAZÚRIKOVÁ Jana KŘENEK Aleš SPIWOK Vojtěch

Type Article in Proceedings
Conference Proceedings of the 2016 European Simulation and Modelling Conference
MU Faculty or unit

Institute of Computer Science

Citation
Field Informatics
Keywords molecular metadynamics; RMSD; GPU acceleration
Attached files
Description 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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