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