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Molecular Dynamics Simulations Using Graphics Processing Units

✍ Scribed by John A. Baker; Jonathan D. Hirst

Publisher
Wiley (John Wiley & Sons)
Year
2011
Tongue
English
Weight
319 KB
Volume
30
Category
Article
ISSN
1868-1743

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✦ Synopsis

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.

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