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

Problem facing while generating Boresch restraints #1313

Open
shilpa888 opened this issue Oct 18, 2024 · 0 comments
Open

Problem facing while generating Boresch restraints #1313

shilpa888 opened this issue Oct 18, 2024 · 0 comments

Comments

@shilpa888
Copy link

Hello,
I want to generate Boresch restraints for my systems to be used later in ABFE calculation. I am not confident in selecting the parameters manually, so I found YANK can do that for you. I have installed YANK and I am able to run it but when I asked it to generate restraints automatically it says "unallowed value auto_protocol". I am attaching my yaml script here.
yank.txt

Any help would be much appreciated.

Thank you.
Shilpa

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