title: Molecular Dynamics Simulations Using Graphics Processing Units.
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.
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD.
authors.forename: John A
authors.initials: JA
authors.lastname: Baker
authors.affiliation: School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD phone/fax: +44 115 951 3478. pcxjb3@nottingham.ac.uk, Jonathan.Hirst@nottingham.ac.uk.
authors.forename: Jonathan D
authors.initials: JD
authors.lastname: Hirst
keywords: GPGPU; GPU; Molecular dynamics; Parallel; Simulations