Possible issue with `mbar-block` and `fractions`
Opened this issue · 2 comments
slochower commented
It did not seem like mbar-block was correctly analyzing fractions of the data. Revisit on simple system.
wwilla7 commented
In my most recent test, failures occurred intest_mbar_block and test_ti_block, as AssertionError. Do you think they are related to this possible issue?
slochower commented
No, this issue is about analyzing only pieces of the total simulation data (for example, say you want to analyze the first half and second half of a trajectory separately). The issue you faced, as I think we discovered, was due to the random number seed being reset when running multiple free energy methods at once.