InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

Interactive molecular dynamics in virtual reality (IMD-VR) simulations provide a digital molecular playground for students as an alternative or complement to traditional molecular modelling kits or 2D illustrations. Previous IMD-VR studies have used molecular mechanics to enable simulations of macromolecules such as proteins and nanostructures for theclassroom setting with considerable success. Here, we present the INTERACHEM molecular visualizer, intended for reactive IMD-VR simulation using semiempirical and ab initio methods.INTERACHEM visualizes not only the molecular geometry, but also 1) isosurfaces such as molecular orbitals and electrostatic potentials, and 2) two-dimensional graphs of time-varyingsimulation quantities such as kinetic/potential energy, internal coordinates, and user-applied force. Additionally, INTERACHEM employs speech recognition to facilitate user interaction and introduces a novel “atom happiness” visualization using emojis to indicate the energeticfeasibility of a particular bonding arrangement. We include a set of accompanying exercises that we have used to teach chemical reactivity in small molecular systems.