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

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.