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

mdout.mdp is being written outside of shared and scratch directories. #53

Closed
Tracked by #47
IAlibay opened this issue Sep 29, 2024 · 1 comment · Fixed by #47
Closed
Tracked by #47

mdout.mdp is being written outside of shared and scratch directories. #53

IAlibay opened this issue Sep 29, 2024 · 1 comment · Fixed by #47
Assignees
@hannahbaumann

Comments

@IAlibay
Copy link
Member

IAlibay commented Sep 29, 2024

Running the notebook, I get an errand mdout.mdp file (probably from grompp?).
@hannahbaumann hannahbaumann mentioned this issue Oct 1, 2024
Merged
6 tasks
@hannahbaumann
Copy link
Contributor

It looks like grompp always outputs this and it looks useful as it also contains settings that were not directly specified by the user but populated with the Gromacs defaults. Therefore, I decided to add it as an output to the respective output_settings in PR #47

@hannahbaumann hannahbaumann linked a pull request Oct 1, 2024 that will close this issue
Move things to utils, test interchange creation #47
Merged
6 tasks
@hannahbaumann hannahbaumann self-assigned this Oct 1, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@hannahbaumann hannahbaumann

Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Move things to utils, test interchange creation OpenFreeEnergy/openfe-gromacs
2 participants
@IAlibay @hannahbaumann