MD Affinity Floes - Documentation

• Analyze Protein-Ligand MD [MDAnalysis]
• Bound Protein-Ligand MD [MDPrep] [MDRun]
• Compare Experimental Affinity with End Point Analysis Results [Utility]
• Compare Experimental Affinity with NES Results [Utility] [FECalc]
• Compare IFP Results to Target Receptor [IFP]
• Convert MD Analysis results to Cluster-Centric Dataset [Utility]
• Edge Mapper for RBFE calculations [FECalc]
• Equilibration and Non Equilibrium Switching [MDPrep] [MDRun] [FECalc]
• Extract Short Trajectory MD Results for Download [Utility]
• Induced-Fit Posing (Confined) [IFP]
• Induced-Fit Posing Prep: Pruning reference receptor for docking [IFP]
• Ligand Bound and Unbound Equilibration for NES [MDPrep] [MDRun]
• MD API Dataset Converter [Utility]
• Non-Equilibrium Switching Recovery [Utility] [FECalc]
• Non-Equilibrium Switching [MDRun] [FECalc]
• Plain Gromacs [MDRun]
• Plain Molecular Dynamics [MDRun]
• Short Trajectory MD with Analysis [MDPrep] [MDRun] [MDAnalysis]
• Solvate and Run MD [MDPrep] [MDRun]