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Alex Tek (CNRS - IBPC, Paris, France)
Molecular dynamics (MD) is nowadays becoming a routine technique in structural biology. Recent progress along with increasingly widespread access to substantial computing power now enables the study of macromolecular systems in interactive time. Visual inspection of MD trajectories is a good way to quickly discover general trends and perform initial analysis. However, it is difficult to capture the multiple types of information necessary to understand the mechanisms at work in the simulation. These include particle displacements, energy levels, resulting forces, physicochemical properties and much more. Hence, interpreting such large time-dependent datasets requires efficient data processing as well as adapted visual rendering techniques. Our goal is to provide a tool capable of "Augmented Dynamics", i.e. visually enhanced representations of MD trajectories. Here, we will present the first step towards this goal and describe a prototype based on the VTK toolkit. Use cases for studying pre-computed or real time MD simulations are presented. Our approach supports large macromolecular systems, with over 300,000 particles.