Fast Visualization of Gaussian Density Surfaces for Molecular Dynamics and Particle System Trajectories

Krone, Michael; Stone, John; Ertl, Thomas; Schulten, Klaus

Fast Visualization of Gaussian Density Surfaces for Molecular Dynamics and Particle System Trajectories

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short-0117-file2.mpg (10.73 MB)

Date

2012

Authors

Krone, Michael
Stone, John
Ertl, Thomas
Schulten, Klaus

Publisher

The Eurographics Association

Abstract

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.

        @inproceedings{:10.2312/PE/EuroVisShort/EuroVisShort2012/067-071
,
booktitle = {EuroVis - Short Papers
},
editor = {Miriah Meyer and Tino Weinkaufs
},
title = {{Fast Visualization of Gaussian Density Surfaces for Molecular Dynamics and Particle System Trajectories
}},
author = {Krone, Michael and 
Stone, John and 
Ertl, Thomas and 
Schulten, Klaus
},
year = {2012
},
publisher = {The Eurographics Association
},
ISBN = {978-3-905673-91-3
},
DOI = {/10.2312/PE/EuroVisShort/EuroVisShort2012/067-071
}
}