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

Automatically reduce the tadfactor to 4 when fully flexible segments are defined #1020

Merged
merged 4 commits into from
Sep 13, 2024

Conversation

amjjbonvin
Copy link
Member

  • Tests added for the new code
  • Documentation added for the code changes
  • Does not break licensing
  • Does not add any dependencies, if it does please add a thorough explanation

Summary of the Pull Request

Solves issue #1000.
In the flexref module, the tad factor defining the time step for an MD integrations step is now automatically reduced from the default of 8 to 4 for the high temperature initial stage of the simulated annealing protocol. This will reduce possible job failures (models crashing) in the flexref module.

Integration test will be added once the integration-tests branch is merged.

@amjjbonvin amjjbonvin added enhancement Enhancing an existing feature of adding a new one m|flexref flexref module labels Sep 13, 2024
@amjjbonvin amjjbonvin requested a review from a team September 13, 2024 06:43
@amjjbonvin amjjbonvin self-assigned this Sep 13, 2024
VGPReys
VGPReys previously approved these changes Sep 13, 2024
Copy link
Contributor

@VGPReys VGPReys left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

This overwrites any user defined values of this tadfactor parameter?
Or it applies only at high temperatures ?

In that way if the cfg specifies a lower value than 4 it will be used.
@amjjbonvin
Copy link
Member Author

This overwrites any user defined values of this tadfactor parameter? Or it applies only at high temperatures ?

In the current implementation it will take the minimum value of the user-defined value and 4 for the high temperature stage only. For the last two stages with flexible side-chains and backbone the value was already set to 1

@amjjbonvin amjjbonvin merged commit 90af6a5 into main Sep 13, 2024
4 checks passed
@amjjbonvin amjjbonvin deleted the tadfactor branch September 13, 2024 08:46
@rvhonorato rvhonorato linked an issue Sep 15, 2024 that may be closed by this pull request
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
enhancement Enhancing an existing feature of adding a new one m|flexref flexref module
Projects
Status: Done
Development

Successfully merging this pull request may close these issues.

Reduce default tadfactor value
3 participants