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task-free-energy

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Scindices / Valdes-Tresanco-MS--gmx_MMPBSA

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gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

status-active lang-python interface-cli role-application entity-protein entity-small-molecule interface-api status-published status-packaged-pypi status-packaged-conda scope-focused domain-drug-discovery method-physics entity-complex method-statistics domain-molecular-simulation task-trajectory-analysis entity-trajectory task-free-energy
  • Updated Jul 27, 2026
  • Python

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