Molecular dynamics simulations using graphics processing units

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

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), https://doi.org/10.1002/minf.201100042

• Journal Article Type: Article
• Publication Date: Jul 4, 2011
• Deposit Date: Mar 1, 2014
• 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: https://nottingham-repository.worktribe.com/output/707876
• Publisher URL: http://dx.doi.org/10.1002/minf.201100042