pymbar 4 update #155
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pymbar 4 update #155
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Description
Updates mbar functionality to work with pymbar version 4.0. A number of changes were made according to this guide:
https://pymbar.readthedocs.io/en/master/moving_from_pymbar3.html
MBAR solvers are now more reliable than version 3 - in all cases, I set the algorithm to 'robust' with maximum iterations of 1E6.
TODOS
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