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.

Sign up for GitHub

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

Jump to bottom

Use Interchange drivers for OpenMM evaluation #80

Open
mattwthompson opened this issue Nov 22, 2024 · 0 comments
Open

Use Interchange drivers for OpenMM evaluation #80

mattwthompson opened this issue Nov 22, 2024 · 0 comments

Comments

@mattwthompson
Copy link
Member 

          It's most likely out of scope for this PR, but I think the `smirnoff_plugins.utilities.openmm.simulate()` function could be simplified a lot with modern Interchange API ergonomics.

Originally posted by @Yoshanuikabundi in #76 (review)
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@mattwthompson