Remove cross-bond terms for ring-making/breaking perturbations#517
Merged
Remove cross-bond terms for ring-making/breaking perturbations#517
Conversation
lohedges
had a problem deploying
to
biosimspace-build
GitHub Actions
Failure
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
This PR fixes the merge code for ring-break perturbations by cleaning up (removing) spurious bonded terms from the end-state where the bond is absent, i.e. angles, dihedrals, and impropers that cross the bond. The merge code is built on the assumption of the same connectivity at each state, so terms that are unique to one state are mirrored in the other, which isn't correct when a bond is broken.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): [y]