gmx_MMPBSA

MM/PBSA binding free energies for GROMACS trajectories

gmx_MMPBSA computes MM/PBSA and MM/GBSA binding free energies directly from GROMACS trajectories, automating solvation, entropy and per-residue decomposition calculations. It ingests production MD runs of complexes. A standard step for ranking ligands or mutations without alchemical simulations.

gmx_MMPBSA is being onboarded — request access and be first in line.