The Theoretical and Computational Biophysics Group of University of Illinois at Urbana-Champaign has just released VMD 1.8.7, a new version of their amazing molecular simulation package. The big feature in this new version is support for NVidia’s CUDA, with amazing performance boosts.
One of the key advancements included in VMD 1.8.7 is support for GPU accelerated visualization and analysis, based on NVIDIA CUDA. As reported in several publications, the massively parallel architecture of GPUs makes them ideal devices to accelerate many of the computationally demanding calculations in VMD. The range of acceleration provided by GPUs depends on the capabilities of the specific GPU devices installed, and the details of the calculation. Typical acceleration factors for the algorithms in VMD are: electrostatics 22x to 44x, implicit ligand sampling 20x to 30x, molecular orbital calculation 100x to 120x. Details on making best use of the GPU acceleration capabilities in VMD are provided here.
via VMD 1.8.7.
