Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix solutes with v-sites #76

Merged
merged 4 commits into from
Nov 24, 2024
Merged

Fix solutes with v-sites #76

merged 4 commits into from
Nov 24, 2024

Conversation

SimonBoothroyd
Copy link
Owner

@SimonBoothroyd SimonBoothroyd commented Nov 22, 2024

Description

Previously the topology in the prepared system didn't account for virtual sites in the solute (and I think the solvent?). This PR swaps to using an OpenMM representation that should carry v-sites properly now, which means trajectories can now properly be saved with v-sites.

Status

  • Ready to go

Copy link

codecov bot commented Nov 22, 2024

Codecov Report

Attention: Patch coverage is 97.77778% with 2 lines in your changes missing coverage. Please review.

Project coverage is 97.61%. Comparing base (697a106) to head (b6f8c20).
Report is 1 commits behind head on main.

Additional details and impacted files
---- 🚨 Try these New Features:

@SimonBoothroyd SimonBoothroyd merged commit ede08ca into main Nov 24, 2024
2 checks passed
@SimonBoothroyd SimonBoothroyd deleted the sb/fix-solute-v-sites branch November 24, 2024 10:54
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant