Virtual reality for materials design

Abstract

A materials design laboratory incorporating an interactive molecular docking simulator has been set-up at the Materials Directorate of Wright Laboratory at Wright-Patterson AFB, based on Project GROPE, directed by Dr. Fred Brooks, Department of Computer Science, University of North Carolina, Chapel Hill. The capability for molecular docking through applied virtual reality with tactile feedback to enable interactive molecular design for multiple molecular systems, allows a researcher to experience the interactions between two molecular systems. The force information obtained in calculating the energies in real time using the GROPE code is used interactively to feed a mechanical robot. The best positions for the docked structures can be found by manipulating the movable structure on the display unit more efficiently than by performing a systematic search. These then lead to good starting positions for further optimization. The simulator is implemented as four cooperating servers: an energy server, a display server, a force-reflective arm controller, and a user interface controller. This effort is part of the Materials Directorate's extensive utilization of scalable DoD high performance computing (HPC) capabilities for materials design. The authors overview their computational materials design studies and the virtual reality laboratory.