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

Diffrence between FEP and BAR in post-treatment of alchemical calculation #119

Open
shradheyagupta opened this issue Jan 27, 2024 · 1 comment

Comments

@shradheyagupta
Copy link

What is the distinction between the 'FEP' and 'BAR' estimation methods used in post-treatment alchemical analysis?
Why are there two different calculation method provided, and which one is more effective in prediction?
Also, which of the two methods, 'FEP' or 'BAR', is equivalent to ParseFEP's BAR provided in VMD?"

@fhh2626
Copy link
Owner

fhh2626 commented Jan 28, 2024

Generally BAR estimator yield smaller statistical error.

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

2 participants