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Possible issue with `mbar-block` and `fractions`

Open slochower opened this issue 6 years ago • 2 comments

It did not seem like mbar-block was correctly analyzing fractions of the data. Revisit on simple system.

slochower avatar Feb 14 '19 01:02 slochower

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?

wwilla7 avatar Nov 20 '19 04:11 wwilla7

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.

slochower avatar Nov 23 '19 21:11 slochower