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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