Molecular dynamics simulations using graphics processing units

Baker, J.A. and Hirst, J.D. (2011) Molecular dynamics simulations using graphics processing units. Molecular Informatics, 30 (6-7). 498 -504. ISSN 1868-1751

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It is increasingly easy to develop software that exploits Graphics Processing Units (GPUs). The molecular dynamics simulation community has embraced this recent opportunity. Herein, we outline the current approaches that exploit this technology. In the context of biomolecular simulations, we discuss some of the algorithms that have been implemented and some of the aspects that distinguish the GPU from previous parallel environments. The ubiquity of GPUs and the ingenuity of the simulation community augur well for the scale and scope of future computational studies of biomolecules.

Item Type: Article
Keywords: Molecular dynamics, GPU, Simulations, Parallel, GPGPU
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number:
Depositing User: Hirst, Professor Jonathan D
Date Deposited: 01 Mar 2014 16:51
Last Modified: 29 Apr 2020 14:55

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