Skip to content

Fix QM/MM switching funciton#446

Merged
lohedges merged 1 commit into
develfrom
fix_switching_function
May 29, 2026
Merged

Fix QM/MM switching funciton#446
lohedges merged 1 commit into
develfrom
fix_switching_function

Conversation

@lohedges

Copy link
Copy Markdown
Contributor

This PR fixes the QM/MM switching function by applying the chain rule correction force to nearest QM atom. (Currently it is only applied to the MM atom.)

Tested via emle-engine.

  • I confirm that I have merged the latest version of devel into this branch before issuing this pull request (e.g. by running git pull origin devel): [y]
  • I confirm that I have added a changelog entry to the changelog (we will add a link to this PR as part of the review): [y]
  • I confirm that I have permission to release this code under the GPL3 license: [y]

@lohedges lohedges added the bug Something isn't working label May 29, 2026
@lohedges lohedges merged commit 37d4d20 into devel May 29, 2026
@lohedges lohedges deleted the fix_switching_function branch May 29, 2026 19:27
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

bug Something isn't working

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant