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

Prevent propagation of angular velocities with NpT #4843

Merged
merged 1 commit into from
Dec 18, 2023

Conversation

jngrad
Copy link
Member

@jngrad jngrad commented Dec 18, 2023

Fixes #4842

Description of changes:

  • The current implementation of the velocity Verlet NpT propagator doesn't apply friction and noise on angular velocities. ESPResSo now throws an error when NpT encounters a rotating particle.

@jngrad jngrad added the BugFix label Dec 18, 2023
@jngrad jngrad added this to the ESPResSo 4.2.2 milestone Dec 18, 2023
@jngrad jngrad requested a review from reinaual December 18, 2023 10:29
@jngrad jngrad added the automerge Merge with kodiak label Dec 18, 2023
@kodiakhq kodiakhq bot merged commit 963f04b into espressomd:python Dec 18, 2023
10 checks passed
@jngrad jngrad deleted the fix-4842 branch December 18, 2023 16:10
@jngrad jngrad mentioned this pull request Dec 18, 2023
jngrad pushed a commit to jngrad/espresso that referenced this pull request Jan 2, 2024
Fixes espressomd#4842

Description of changes:
- The current implementation of the velocity Verlet NpT propagator doesn't apply friction and noise on angular velocities. ESPResSo now throws an error when NpT encounters a rotating particle.
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
automerge Merge with kodiak BugFix
Projects
None yet
Development

Successfully merging this pull request may close these issues.

Velocity Verlet NpT is wrong for rotating particles
2 participants