- This repo contains input files for evaluating the GAFF2/ABCG2 model in hydration free energy (HFE) and protein-ligand relative binding free energy (RBFE) calculations published in this PAPER.
- ./Hydration_dG contains the input files and dG results of HFE calculations.
- ./RBFE contains the input files and results of RBFE calculations.
- All the dg and ddg estimates are in kcal/mol.