This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration free energies or ligand binding free energies.
With the current implementation, the sopt summary plot only gets created when all sopt iterations are finished. However, the time length of the simulation should only be calculated if the simulation has already finished, as there is an error otherwise. With the new implementation, the sopt summary plot is also created for intermediate s optimization runs.
There is also a fix for a small bug in parameter_optimization_plots.py in the code for the average roundtrip time plot
With the current implementation, the sopt summary plot only gets created when all sopt iterations are finished. However, the time length of the simulation should only be calculated if the simulation has already finished, as there is an error otherwise. With the new implementation, the sopt summary plot is also created for intermediate s optimization runs.
There is also a fix for a small bug in parameter_optimization_plots.py in the code for the average roundtrip time plot