MOF-VR: A Virtual Reality Program for Performing and Visualizing Immersive Molecular Dynamics Simulations of Guest Molecules in Metal-Organic Frameworks.

Abstract

Molecular dynamics simulations are useful to study diffusion of guest molecules in metal-organic frameworks. The interpretation of the generated three-dimensional trajectories is often difficult, because most visualization tools only allow two-dimensional projections. To facilitate interpretation, we present MOF-VR: a virtual reality program for performing interactive molecular dynamics simulations in metal-organic frameworks and visualizing atomic or molecular trajectories. MOF-VR consists of three subroutines: a construction routine to create hypothetical metal-organic frameworks by hand, a molecular dynamics suite, and a trajectory visualizer. To the best of our knowledge, MOF-VR is the first virtual reality program that allows hypothetical metal-organic frameworks to be constructed and tested in molecular dynamics simulations of guest molecules. We further show that MOF-VR is capable of performing state-of-the-art molecular dynamics simulations of guest molecules in rigid metal-organic frameworks in virtual reality and provides reliable simulation results.