Real-time Visualization and Computational Steering of Molecular Dynamics simulations of Materials Science

This paper focuses on the use of real-time visualization and computational steering techniques in molecular dynamics (MD) simulations of problems in materials science. Simulations of nanoindentation are mainly used to illustrate the interplay between the computational steering, realtime visualization and the scientific discovery process. We will describe a VTK based viewer that we have developed for the visualization of MD simulations and the techniques we have utilised so that this can be used to view data in real time. We will give examples of how real-time visualization and computational steering can be used to aid the scientific discovery process. Further to this we will show how these techniques can be used to make maximum use of the models that we develop and can extend simulations beyond what was previously feasible.