Macs in Chemistry

Insanely Great Science

VMD Updated

The Theoretical and Computational Biophysics Group announced that the molecular visualisation program VMD has been updated. VMD provides exciting new capabilities for the display of molecular orbitals arising in quantum chemistry simulations, graphical representations for illustration of carbohydrates and other multi-branched structures, high dynamic range images, and eerily "three dimensional" renderings using ambient occlusion lighting with production quality renderers. The MacOS X, Unix, and Windows versions of VMD now benefit from more extensive use of multiprocessor (and multicore) acceleration, greatly improving performance for several common structure analysis operations. By default VMD will now use all available processor cores to accelerate parallelized portions of the code which currently include several structure analysis routines, interactive molecular dynamics, and ray tracing. Many new and updated structure building and analysis tools have been added in this release, easing the process of setting up, running, and analyzing computer simulations of biomolecules.
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 device(s) 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
blog comments powered by Disqus