Highlights of our Work
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A recent review explores how the Graphics Processing Units (GPUs) found in commodity high-end video cards are increasingly being used not only for interactive molecular graphics, but also for molecular simulation and analysis. NAMD and VMD both support GPU-acceleration using NVIDIA CUDA, enabling computationally demanding simulation, visualization and analysis tasks (e.g., of the electrostatics of Tamiflu binding) to be run with shorter turnaround on modestly priced GPU clusters, desktop, and laptop computers. This affordable computational power is particularly compelling for interactive modeling, with a recent report detailing how interactive molecular dynamics simulations with haptic feedback are now possible on GPU-accelerated desktop computers. Three recent book chapters detail the application of GPU computing techniques to the calculation of electrostatic potentials, interactive display of molecular orbitals, and more general molecular modeling algorithms. In August 2010 the Resource held its first workshop on GPU programming for molecular modeling to bring the benefits of GPU computing to a broader range of molecular modeling tools and magnify the impact of our GPU computing research.