Skip to content

Add support for using a switching function with QM/MM#441

Merged
lohedges merged 4 commits into
develfrom
feature_switching_function
May 11, 2026
Merged

Add support for using a switching function with QM/MM#441
lohedges merged 4 commits into
develfrom
feature_switching_function

Conversation

@lohedges
Copy link
Copy Markdown
Contributor

This PR adds support for use of a switching function when running QM/MM simulations, fixing stability issues when using a caused by discontinuities at the boundary when using charged QM regions.

  • 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 test for any new functionality in this pull request: [y]
  • I confirm that I have added documentation (e.g. a new tutorial page or detailed guide) for any new functionality in this pull request: [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]

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

enhancement New feature or request

Projects

None yet

Development

Successfully merging this pull request may close these issues.

1 participant