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Convergence issue with pymbar 4 #380

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lohedges opened this issue Jan 10, 2025 · 0 comments
Open

Convergence issue with pymbar 4 #380

lohedges opened this issue Jan 10, 2025 · 0 comments

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@lohedges
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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
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