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

Switch to bootstrapping for MBAR errors. #1012

Open
IAlibay opened this issue Nov 12, 2024 · 2 comments · May be fixed by #1077
Open

Switch to bootstrapping for MBAR errors. #1012

IAlibay opened this issue Nov 12, 2024 · 2 comments · May be fixed by #1077
Assignees

Comments

@IAlibay
Copy link
Member

IAlibay commented Nov 12, 2024

No description provided.

@IAlibay IAlibay self-assigned this Nov 12, 2024
@IAlibay
Copy link
Member Author

IAlibay commented Jan 13, 2025

This probably mostly needs updating _get_free_energy here: https://github.com/OpenFreeEnergy/openfe/blob/main/openfe/protocols/openmm_utils/multistate_analysis.py and then checking just how slow it is.

@jthorton since you did this for the industry benchmark scripts, would you be interested in doing this at some point?

@jthorton
Copy link
Collaborator

Yeah, I am happy to do this, do we want to go for the full 1000 iterations? I noticed in testing for the industry stuff it takes around a minute to run which should not be noticeable overall!

@jthorton jthorton self-assigned this Jan 13, 2025
@jthorton jthorton linked a pull request Jan 14, 2025 that will close this issue
2 tasks
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging a pull request may close this issue.

2 participants