VMD provides 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. The new release expands the use of OpenGL shading language, adding edge-outline material properties. One of the key advancements included in VMD 1.8.7 is support for GPU accelerated visualization and analysis, based on CUDA. Typical GPU acceleration factors for the algorithms in VMD are: electrostatics 22x to 44x, implicit ligand sampling 20x to 30x, molecular orbital calculation 100x to 120x.
Aug 25, 2009 | Category: Applications •