This IA system allows chemist to validate simulation compared to known result in the modelling of drug compound. To do so, the visualization represent the result of a molecular simulation displaying movement of atom in an enclosed space. The user is placed inside a CAVE and three virtual volume are placed in front of him, each box representing a timestep of the simulation, while each atom is represented as a sphere at its real position computed from the simulation. Color of the sphere represents the atom velocity.
The user can select an atom by cycling through all atom of the visualization through the wand joystick. The selected atom will leave a trail in the following timestep, letting the user observes its trajectory. Moreover, a button presses on the wand display a green sphere around the selected atom, showing its interaction radius. Lastly, through wand button, user may pause, go forward, or go backward in the simulation time-step.
Sources
[1] T. Disz, M. Papka, R. Stevens, M. Pellegrino, and V. Taylor, “Virtual Reality Visualization of Parallel Molecular Dynamics Simulation,” in SC95 International Conference for High Performance Computing, Networking, Storage and Analysis, San Diego, CA, USA, 1995.