(375l) Simview VR: a Software Pipeline for Virtual Reality Real-Time Molecular Dynamics Simulation and Visualization of Arbitrary Molecules

Heta A. Gandhi, Rainier Barrett, Andrew D. White

3D visualization of molecular simulations has gained attention over the last few years. Virtual reality (VR) 3D visualization toolkits generally involve bulky equipment and difficult-to-use interfaces. We have developed a VR visualization application which takes in a SMILES string along with simulation parameters and renders the molecular dynamics (MD) simulation trajectory on a VR headset in real-time. All simulations are done in the HOOMD-blue simulation engine, and the graphics for the VR are rendered in Unity. The key features that set this software apart from previous 3D viewer programs are real-time feedback and ease of use. This application can be used for real-time diagnostics of MD simulations for research purposes, and as an interactive tool for educational purposes.