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Molecular dynamics simulations using graphics processing units

Baker, J.A.; Hirst, J.D.

Authors

J.A. Baker pcxjb3@nottingham.ac.uk



Abstract

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.

Citation

Baker, J., & Hirst, J. (2011). Molecular dynamics simulations using graphics processing units. Molecular Informatics, 30(6-7), doi:10.1002/minf.201100042

Journal Article Type Article
Publication Date Jul 4, 2011
Deposit Date Mar 1, 2014
Publicly Available Date
Journal Molecular Informatics
Print ISSN 1868-1743
Electronic ISSN 1868-1751
Publisher Wiley-VCH Verlag
Peer Reviewed Peer Reviewed
Volume 30
Issue 6-7
DOI https://doi.org/10.1002/minf.201100042
Keywords Molecular dynamics, GPU, Simulations, Parallel, GPGPU
Public URL http://eprints.nottingham.ac.uk/id/eprint/2295
Publisher URL http://dx.doi.org/10.1002/minf.201100042