Skip to content

Add support for GCMC in osmotic ensemble#151

Open
lohedges wants to merge 1 commit into
develfrom
feature_osmotic_gcmc
Open

Add support for GCMC in osmotic ensemble#151
lohedges wants to merge 1 commit into
develfrom
feature_osmotic_gcmc

Conversation

@lohedges
Copy link
Copy Markdown
Contributor

This PR adds support for GCMC in the osmotic ensemble, i.e. volume can fluctuate too. This approach allows for a simplified setup, since the box size doesn't need to match when using multi-conformational seeding. We'd need to investigate how the ensemble affects sampling and accuracy, e.g. there would be correlated fluctuations between V and N, which could increase variance.

@lohedges lohedges added the enhancement New feature or request label May 26, 2026
@lohedges lohedges deployed to somd2-build May 26, 2026 21:10 — with GitHub Actions Active
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