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Port RF torsion fix to PME code

Open lohedges opened this issue 1 year ago • 1 comments

I hadn't realised that the PME implementation existed in a completely separate class, so the torsion fix is missing there.

  • 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]

Suggested reviewers:

@chryswoods

lohedges avatar Aug 09 '24 09:08 lohedges

I've merged #226 into this branch so both PRs can be merged in one go.

lohedges avatar Aug 14 '24 12:08 lohedges

This has now been updated with the latest commit from #226, i.e. the update to the equation used for the flat-bottomed distance restraint.

lohedges avatar Sep 02 '24 08:09 lohedges