iPBSA is a script for docking results rescoring, it minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods. The algorithm is based on a freely-available AmberTools18 which can be easily installed via conda
Usage ./iPBSA.sh -r {.pdb} -l {dir} -n int -c bcc | gas
-r receptor file in pdb format
-l path to the directory with small molecules (ligands should be in pdb format with added hydrogens)
-n number of parallel threads (default is 8)
-c partial charge calculation method BCC (default) or GAS
For more details about iPBSA, please see Improving virtual screening results with MM/GBSA and MM/PBSA rescoring