It appears that pymbar version 4 has convergence issues in certain situations, which will affect analysis via BioSimSpace.FreeEnergy.Relative.analyse. A workaround is to install pymbar < 4 when installing BioSimSpace, e.g:
conda create -n openbiosim -c conda-forge -c openbiosim biosimspace pymbar=3
It appears that
pymbarversion 4 has convergence issues in certain situations, which will affect analysis viaBioSimSpace.FreeEnergy.Relative.analyse. A workaround is to installpymbar < 4when installing BioSimSpace, e.g: