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

Verify BAR is working with constant energy states #431

Open
mrshirts opened this issue Mar 13, 2022 · 0 comments
Open

Verify BAR is working with constant energy states #431

mrshirts opened this issue Mar 13, 2022 · 0 comments
Assignees

Comments

@mrshirts
Copy link
Collaborator

mrshirts commented Mar 13, 2022

if all the w_F = k (the same value), and w_R's are all -k, then everything is consistent - the free energy difference is k, there is no entropy difference, it's just an energy difference. However, some versions of BAR seems to be failing with an error. This needs to be investigated a bit more (by @mrshirts). It's a pretty rare case, but should be caught.

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

No branches or pull requests

1 participant