VMD - Visual Molecular Dynamics

VMD is capable of working with very large structures up to the limits of available memory. The 64-bit versions of VMD allow large-size and long-timescale simulation trajectories to be loaded into physical memory and accommodate large volumetric datasets. The 64 million atom HIV capsid simulation described in the May 30, 2013 issue of Nature is a first-class example of what can be done with VMD on an appropriately equipped graphics workstation. The HIV-1 model was prepared for simulation using the structure building tools and scripting features of VMD were later used for trajectory analysis. The all-atom structure of the HIV-1 capsid shown on the Nature cover was rendered within VMD using the internal Tachyon ray tracing engine, and was then composited with an artistic representation of the viral envelope and the Nature cover text.