School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD.
School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD phone/fax: +44 115 951 3478.
Mol Inform. 2011 Jun;30(6-7):498-504. doi: 10.1002/minf.201100042. Epub 2011 Jul 4.
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.
开发利用图形处理单元（GPU）的软件变得越来越容易。分子动力学模拟界已经接受了这一最新机遇。本文概述了当前利用这一技术的方法。在生物分子模拟的背景下，我们讨论了已经实现的一些算法，以及 GPU 与以前的并行环境区分开来的一些方面。GPU 的普及和模拟界的创造力为未来生物分子的计算研究的规模和范围提供了良好的前景。
