This is a free online repository for sharing the RAPA validations on a set of 77 DUDE systems. The following folders are categorized as the following:
OpeneyeSpruce_prepped_77_targets: contains the spruce-prepared proteins in the default parameters in PDB format for the set of 77 crystal structures.
RAPA_configs_77_targets: contains the RAPA configurations for each of the set of 77 crystal structures. Structures are in PDB format.
469_RAPA_configs_complex_md: contains the .pdb, .prmtop, and .rst7 files of each of the RAPA configurations for each of the 69 proteins.
MD_input_files: contains the MD input files for running MD simulations on the complexes.