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haddocking / haddock3

Official repo of the modular BioExcel version of HADDOCK
https://www.bonvinlab.org/haddock3
Apache License 2.0
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Reduce default tadfactor value #1000

Closed amjjbonvin closed 1 month ago

amjjbonvin commented 2 months ago

Desired feature/enhancement

During the torsion angle dynamics in the flexref module, the time steps are increased by a factor defined by tadfactor for the rigid body stages of the protocol. This in combination with fully flexible segment definitions might lead to failures (the MD becomes unstable and crashes). In haddock2.X those cases were handled by the python code and the model was rerun with a smaller factor.

The flexref CNS code should automatically detected the presence of fully flexible segments and reduce the tadfactor from the default value of 8 to e.g. 4.

Motivation

This will cause less model failures and more stable runs.

amjjbonvin commented 2 months ago

Best to implement this once issue #969 has been solved/merged.

amjjbonvin commented 1 month ago

Will add an integration test once the integration-tests branch is merged, using the test_flexref.py as basis.