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

Create abf::setup_output() for consistency #687

Draft
wants to merge 4 commits into
base: master
Choose a base branch
from
Draft

Conversation

jhenin
Copy link
Member

@jhenin jhenin commented Apr 12, 2024

Partial response to #683

@jhenin
Copy link
Member Author

jhenin commented Sep 4, 2024

@giacomofiorin Changes I have in progress are pinpointing a consistency issue: in NAMD, every time a simulation "run" is started, the output prefixes are updated from the NAMD parameters, which enables users to change them using NAMD scripts. However, this overrides any changes using the "cv" API. A possible way to deal with this is what I started doing: keeping track of any use of the cv API and then overriding changes in NAMD. Maybe a cleaner option would be the opposite: memorize the NAMD parameter values and only apply changes if they occur, not reset blindly to the NAMD values.

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.

1 participant