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luancarvalhomartins / PyAutoFEP

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
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Can we assess that FEP has converged based on this graph? #134

Open 1200Caixia opened 9 months ago

1200Caixia commented 9 months ago

Can we assess that FEP has converged based on this graph? image

ParkerFl commented 5 months ago

There is a large difference (~3 kcal/mol) in the estimated free energy for the final 1.0 ns of your simulation, as indicated by the reverse data. Look at the convergence plot when analyzed using the final 1.0 ns. Then compare convergence between forward/reverse & the final estimates.

Additionally, visually inspect your trajectories to identify the physical reason for the change in estimate at ~1.0 ns.