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. 2015 Dec 21;8:217. doi: 10.1186/s13068-015-0379-8

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© Vermaas et al. 2015

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 10 — Accuracy (top) and runtime (bottom) of a conventional approach vs. our GPU-accelerated surface area calculation for test atom selections of a given size. The r-value for the linear fit between the conventional surface area and the GPU-calculated surface area is 0.99997 with a slope of 0.9997; however the intercept in the plot is not zero, indicating a consistent percentage offset of ~20 %. The runtimes represent the time required to calculate the surface area of a single atom selection once