Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Possible issue with mbar-block and fractions #87

Open
slochower opened this issue Feb 14, 2019 · 2 comments
Open

Possible issue with mbar-block and fractions #87

slochower opened this issue Feb 14, 2019 · 2 comments
Labels

Comments

@slochower
Copy link
Member

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

@slochower slochower added the bug label Feb 15, 2019
@wwilla7
Copy link
Collaborator

wwilla7 commented Nov 20, 2019

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
Copy link
Member Author

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.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

2 participants