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

Adds support for multiple bonded forces in OpenMM Systems #1528

Merged

Conversation

badisa
Copy link
Collaborator

@badisa badisa commented Mar 18, 2025

  • More defensive, as duplicate forces can produce incomplete systems
  • Useful if needed to build custom OpenMM systems

badisa and others added 3 commits March 18, 2025 12:46
* More defensive, as duplicate forces can produce incomplete systems
* Useful if needed to build custom OpenMM systems
@badisa badisa requested a review from proteneer March 20, 2025 14:31
@badisa badisa marked this pull request as ready for review March 20, 2025 14:31
if isinstance(force, mm.PeriodicTorsionForce):
torsion_idxs_ = []
torsion_params_ = []
perioidic_forces = get_forces_by_type(omm_forces, mm.PeriodicTorsionForce)
Copy link
Owner

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

typo, and/or rename to torsion_forces?

Copy link
Collaborator Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Fixed in 3c3c4d7

Copy link
Owner

@proteneer proteneer left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

lgtm (save for small typo)

@badisa badisa enabled auto-merge (squash) March 25, 2025 19:54
@badisa badisa merged commit 5524f18 into master Mar 25, 2025
1 check passed
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

Successfully merging this pull request may close these issues.

2 participants