TCB Publications - Abstract

Michael Krone, John E. Stone, Thomas Ertl, and Klaus Schulten. Fast visualization of Gaussian density surfaces for molecular dynamics and particle system trajectories. In EuroVis - Short Papers 2012, pp. 67-71, 2012.

KRON2012 We present an efficient algorithm for computation of surface representations enabling interactive visualization of large dynamic particle data sets. Our method is based on a GPU-accelerated data-parallel algorithm for computing a volumetric density map from Gaussian weighted particles. The algorithm extracts an isovalue surface from the computed density map, using fast GPU-accelerated Marching Cubes. This approach enables interactive frame rates for molecular dynamics simulations consisting of millions of atoms. The user can interactively adjust the display of structural detail on a continuous scale, ranging from atomic detail for in-depth analysis, to reduced detail visual representations suitable for viewing the overall architecture of molecular complexes. The extracted surface is useful for interactive visualization, and provides a basis for structure analysis methods.

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