OpenFreeEnergy / OpenFreeEnergy/openfe

Retrieve MBAR errors, MBAR overlapping matrix and forward-backward analysis values after RBFE runs

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@jthorton is already working on this.

Since Sep 16, 2026.

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Description

Hi!

I have done a series of RBFE runs, and most of them are in default OpenFE setup. The jobs provided the figures of MBAR overlapping matrices for me by default, but is it possible to get a data file containing the overlapping values in the MBAR overlapping figures?

Similarly, how can I get the MBAR errors and the values in forward-backward analysis? For the convergence analysis.

Thanks!
Zhengyue

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