Fast analysis of molecular dynamics trajectories with graphics processing units—Radial distribution function histogramming
نویسندگان
چکیده
منابع مشابه
Fast analysis of molecular dynamics trajectories with graphics processing units—Radial distribution function histogramming
The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory data is a common and computationally expensive analysis task. The rate limiting step in the calculation of the RDF is building a histogram of the distance between atom pairs in each trajectory frame. Here we present an implementation of this histogramming scheme for multiple graphics processing units (GPU...
متن کاملFast analysis of molecular dynamics trajectories with graphics processing units - Radial distribution function histogramming
The calculation of radial distribution functions (RDFs) from molecular dynamics trajectory data is a common and computationally expensive analysis task. The rate limiting step in the calculation of the RDF is building a histogram of the distance between atom pairs in each trajectory frame. Here we present an implementation of this histogramming scheme for multiple graphics processing units (GPU...
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ژورنال
عنوان ژورنال: Journal of Computational Physics
سال: 2011
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2011.01.048