Bidur Bohara and Bijaya B. Karki
molecular dynamics simulations, atomistic/molecular visualization, trajectories, color-maps
Particle (atomic) trajectories from molecular dynamics simulations allow a complete representation of spatio- temporal information of real material systems at the atomic level. However, cluttering/occlusion of trajectories with increasing data size is a major issue. To address this challenge, we explore various ways primarily based on the idea of constraining the rendering of trajectories in time and space. Approaches such as selective trajectory rendering, region based rendering and merging of multiple positions are proposed to reduce the number of rendered trajectories (or line segments of the trajectories). Additional information about the simulated atomic systems can be extracted in real time and color coded along the trajectories. We also propose a 2D representation of coded information as a function of time.
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