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

update links for abitrary ether vinyl combinations #216

Open
wants to merge 1 commit into
base: master
Choose a base branch
from

Conversation

fgrunewald
Copy link
Member

@fgrunewald fgrunewald commented Apr 23, 2022

some additional missing pair interactions, one incorrect pair when combining polyethers and polyvinyl in arbitrary combinations. Good thing is this should not have resulted into false simulations because these faulty conformations immediately crash.

ToDo:

  • check that all 1-4 pairs are present by running all combinations
  • build structures for each combinations and briefly run them
  • check all angles and dihedrals are defined
  • add some tests

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.

None yet

1 participant