Fix NaN-catching text in MultiStateSampler #684
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mikemhenry
approved these changes
Apr 18, 2023
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Nice catch! This might actually solve some of the stability issues some users been seeing when minimizing. Thanks! |
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Would this one solve #686 ? |
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No; that was caught as a follow-up to this (we were seeing 100% failures at minimization). There's a more fundamental issue in the FIRE minimization. |
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Description
We're getting errors in OpenFE during minimization of the multistate sampler. This appears to be because a handler for NaN in the FIRE minimizer was not updated to match OpenMM's changed error message. (I note that other lines seem to have updated). See OpenFreeEnergy/openfe#253 (comment) and following.
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