ERICAs: Enabling insights into ab initio Molecular Dynamics simulations

Abstract

We present Electronic & Radially-focused Instantaneous Coordinate Animations (ERICAs) as a visualization approach to represent the time evolution of the electronic structure data and nuclear coordinates resulting from ab initio Molecular Dynamics (AIMD) simulations. We developed ERICAs in order to enable chemists to analyze AIMD simulations of the interactions between two hydroxyl radicals in water. Consequently, we illustrate ERICAs using these simulations, and discuss how ERICAs can be generalized to other AIMD simulations. By using ERICAs, chemists have gained new insights into hydroxyl radical chemistry.