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If you run a short simulation, there is a risk that you might end up with a situation where 10% of the simulation has too few samples for MBAR analysis. This leads to a convergence failure which loops endlessly (or at least doesn't resolve in the span of several hours).
To Reproduce
Run a ~ 500 ps AHFE simulation.
Expected behavior
Possible ways to get around this case:
Try to automatically rebalance how the forward/reverse analysis is chunked so that we have sufficient amounts of samples in each chunk.
If we have too few samples in each chunk (unsure what a good number would be, less than 50?) and return None.
The text was updated successfully, but these errors were encountered:
Describe the bug
If you run a short simulation, there is a risk that you might end up with a situation where 10% of the simulation has too few samples for MBAR analysis. This leads to a convergence failure which loops endlessly (or at least doesn't resolve in the span of several hours).
To Reproduce
Run a ~ 500 ps AHFE simulation.
Expected behavior
Possible ways to get around this case:
The text was updated successfully, but these errors were encountered: