Data and analysis code for: Accurate Forces and Hessians from Grids at Low Cost

Supporting data for "Accurate Forces and Hessians from Grids at Low Cost: Prefiltered B-spline Interpolation of Nonbonded Potentials" (Tufts and Minh). Per-atom energy, force, and Hessian results for the 85 Astex Diverse Set complexes across four interpolants and three grid types, the prepared structures they were generated from, and the analysis scripts. The receptor grids are not included. They come to about 18 GB and are regenerated from the deposited structures with openmmgridforce 0.8.1 (github.com/jimtufts/openmmgridforce).