Data and analysis code for: Accurate Forces and Hessians from Grids at Low Cost
Year: 2026
Type: dataset
Abstract: 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).
Authors: Tufts, James P., Minh, David D. L.
Institution: Illinois Institute of Technology
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7202167444