Hello,
I recently used the Adaptive Steered Molecular Dynamics to do streed dynamics, and the PMF curve obtained after the centroid distance between the protein and the ligand has been stretched by 40Å, the PMF curve kept going up without converging. See the figure. I would like to ask if this is because I didn't stretch enough or if I had a problem with my previous processing? Looking forward to hearing from you. ( The PDB of the system: 6YD4)
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Received on Mon Oct 30 2023 - 02:00:03 PDT
