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.

Sign up for GitHub

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

Jump to bottom

WIP add cutoff by type #4826

Open
wants to merge 5 commits into
base: python
Choose a base branch
from
Open

WIP add cutoff by type #4826

wants to merge 5 commits into from

Conversation

christophlohrmann
Copy link
Contributor

Fixes #4819

Description of changes:

  • Added cutoffs by type
  • no guarantees with regards to execution speed

@christophlohrmann
Copy link
Contributor Author

@RudolfWeeber does this look like what you had in mind?

@RudolfWeeber
Copy link
Contributor

LGTM. Just please rename the functions working on type lists to make it clear that they only concern non_bonded interactions

  • Dipoles are also a non-central interation.

@RudolfWeeber
Copy link
Contributor

Once this is merged, the hzbrid decompositoin can be adapted to determine the cutoff automtically. However, then, electrostatics and dipolar and collision cutoffs need to be taken into account.

@christophlohrmann
Copy link
Contributor Author

LGTM. Just please rename the functions working on type lists to make it clear that they only concern non_bonded interactions

  • Dipoles are also a non-central interaction.
  1. Is the rename really necessary if the functions are members of InteractionsNonBonded
  2. which of the nonbonded interactions is "dipoles"?

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.

Interface for querying non-bonded interactions
2 participants
@christophlohrmann @RudolfWeeber