OpenGBSA: supporting data and analysis scripts

Derived results, input configurations and analysis scripts for the manuscript "OpenGBSA: accelerating MM/GBSA calculations with GPUs in an OpenMM-native, multi-format analysis program" (Journal of Cheminformatics). The data cover the comparison of OpenGBSA with Amber MMPBSA.py for nine OXA-family β-lactamase–ligand complexes in two replicas each, binding enthalpies and per-residue decomposition; the independent 3CLpro validation; the validation systems of six classes of complex with their Amber references and term-by-term comparisons; the normal mode entropy comparison; the timing benchmark; and the application to five therapeutic anti-PD-1 antibodies with its Amber MMPBSA.py comparison. The OpenGBSA configuration file behind every reported result is included, with a table that maps each result to its configuration, software version and inputs. README.md describes every folder. The MD trajectories are in the linked record doi:10.5281/zenodo.23796419. OpenGBSA is archived at doi:10.5281/zenodo.23787521.