Files used to benchmark methods against the PLA15 dataset. The original PLA15 dataset includes the reference energies as a plaintext file and a PDB per complex (called 'minimized.pdb' in each subdirectory here). .xyz files were obtained from the 'minimized.pdb' file provided. The 'minimized_unique.pdb' files add unique atom identifiers to atoms that are labeled the same while being in the same residue and chain, preventing duplicate atom issues when using OpenMM's PDBFile function.
If you use this, please cite the original PLA15 paper from Kristian Kříž and Jan Řezáč.