Accelerated RMSD Calculation for Molecular Metadynamics
| Authors | |
|---|---|
| Year of publication | 2016 |
| Type | Article in Proceedings |
| Conference | Proceedings of the 2016 European Simulation and Modelling Conference |
| MU Faculty or unit | |
| 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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