Automatically reduce the tadfactor to 4 when fully flexible segments are defined #1020
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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.