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openmm-mdflow
openmm-mdflow Publicopenmm-mdflow is a standalone OpenMM YAML workflow runner for MD-only simulations. It builds protein/ligand/cofactor systems, supports espaloma/openff/gaff ligands, runs minimization + NVT/NPT step…
Python 1
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AToM-OpenMM
AToM-OpenMM PublicForked from Gallicchio-Lab/AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
Python
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