Skip to content

Fix issue #52 - #53

Merged
lohedges merged 1 commit into
develfrom
fix_52
Oct 26, 2026
Merged

lohedges merged 1 commit into
develfrom
fix_52

Conversation

@lohedges

Copy link
Copy Markdown
Contributor

Flags virtual sites on perturbable molecules as FEP ghosts when their parent atom is a ghost, so that they use soft-core rather than full Coulomb interactions with the trial water, matching Sire.

Closes #52.

@lohedges lohedges added the bug Something isn't working label Oct 26, 2026
@lohedges
lohedges deployed to loch-build October 26, 2026 15:31 — with GitHub Actions Active
@lohedges
lohedges deployed to loch-build October 26, 2026 15:31 — with GitHub Actions Active
@lohedges
lohedges deployed to loch-build October 26, 2026 15:31 — with GitHub Actions Active
@lohedges
lohedges deployed to loch-build October 26, 2026 15:31 — with GitHub Actions Active
@lohedges
lohedges merged commit 27a9000 into devel Oct 26, 2026
4 checks passed
@lohedges
lohedges deleted the fix_52 branch October 26, 2026 15:32
@lohedges lohedges mentioned this pull request Oct 26, 2026

This branch was successfully deployed

1 active deployment
loch-build — 017197e8 Deployed Oct 26, 2026 by lohedges via build (3.12, linux) #32
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.

Virtual sites on ghost atoms of perturbable molecules use full Coulomb in GCMC energies

1 participant