Visualising molecular structures in 3D can help scientists to get a better understanding of their data. Many software packages exist for this purpose, most of them only work on a desktop PC. At HPC/V, we have adapted 2 of the more popular packages (PyMOL  and VMD ) to run on our immersive VR setup. Imagine showing your molecule on the 10 meter wide Reality Theatre using PyMOL , or standing inside your structure in the Reality Cube using VMD !

PyMOL

PyMOL is a molecular visualisation package that is normally run on desktop PCs. As it uses OpenGL for its graphics, we have been able to port it to our Linux visualisation cluster using Chromium. This way, the application itself runs on the cluster master node, and the 3 render nodes (that drive the Reality Theatre)generate a seamless image, in stereo. An excellent way for chemists to show their data to a group of up to 21 people!

VMD

VMD is another well-known molecular visualisation package. We have used VRJuggler to port VMD to the Reality Cube.