Reusable, extensible, reproducible analysis framework for GROMACS molecular dynamics simulations of arbitrary biomolecular systems.
bioinformatics proteins protein-structure molecular-dynamics computational-biology protein molecular-dynamics-simulation reproducibility gromacs trajectory-analysis mdanalysis protein-design mdtraj protein-protein-interaction protein-structure-prediction free-energy-calculations gromacs-tools gromacs-simulation
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Updated
Sep 26, 2026 - Python