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Set tolerance to 5 for non-topoaa modules #1004

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sverhoeven
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@sverhoeven sverhoeven commented Sep 6, 2024

You are about to submit a new Pull Request. Before continuing make sure you read the contributing guidelines and that you comply with the following criteria:

  • You have sticked to Python. Please talk to us before adding other programming languages to HADDOCK3
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As discussed at i-VRESSE/haddock3-webapp#140 (comment) change the default of tolerance so users with easy expertise level have a successful run.

@rvhonorato rvhonorato requested a review from a team September 6, 2024 08:28
@rvhonorato rvhonorato added parameters-topologies Issues/feature requests related to the force field m|emscoring Related to emscoring module m|topoaa topoaa module labels Sep 6, 2024
@amjjbonvin
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The tolerance for topoaa should remain 0 otherwise the entire workflow might fail / not do what is expected.
Also I would make consistent (i.e. same value, e.g. 5) for flexref, mdref and emref.

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All tolerance parameter have default of 5 except topoaa which stays at 0.

@sverhoeven sverhoeven changed the title Set tolerance to 10 for topoaa and emscoring modules Set tolerance to 5 for non-topoaa modules Sep 6, 2024
@amjjbonvin amjjbonvin merged commit 469c5ab into haddocking:main Sep 10, 2024
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@amjjbonvin amjjbonvin deleted the tolerance-default-topoaa-emscoring branch September 10, 2024 06:28
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4 participants