mlawrenz/PythonMMGBSA
Program for running end point free energy calculations on protein-ligand complexes using AMBER and its associated MMPBSA.py program. Requires only a protein and ligand structure as input.
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Discovered Sep 30, 2026
mlawrenz / clusterLP-MPI
Cluster a protein-ligand system with RMSD using separate sets of atoms for the alignment and distance computation.
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