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