Convergence issue with pymbar 4

[lohedges]

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