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

Ethyl test system not running #404

Open

5 of 8 tasks

ehhartmann opened this issue Mar 5, 2024 · 1 comment

Assignees

Labels

Collaborator

ehhartmann commented Mar 5, 2024 •

edited

fix sequence by adding equilibration
write new plugin with fixed rate
complete ff generalization pull request
redo charges properly (resp?)
fix and extend analysis script
fix multiple recipes aggregation
production run (requires HAT retraining)
plot radical residence time

ehhartmann added the Priority label

Collaborator Author

ehhartmann commented Mar 5, 2024

relates to #355

ehhartmann self-assigned this

ehhartmann mentioned this issue

KIMMDY has problems with molecules that are not in amberff99sb #359

Open

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment