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Revert "changed retrieve_models logic" #553

Merged
merged 1 commit into from
Sep 14, 2022
Merged

Revert "changed retrieve_models logic" #553

merged 1 commit into from
Sep 14, 2022

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mgiulini
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Reverts #543

As discussed with @amjjbonvin and @rvhonorato it is better not to change this and stick to the original haddock2.4 logic, namely each input pdb must correspond to a single chain (except for scoring modules). In this way a complex can be refined by providing its chains separately.

#482 must take this into account when rebuilding the topologies of the models generated by openmm.

@mgiulini mgiulini self-assigned this Sep 13, 2022
@mgiulini mgiulini merged commit b12bec4 into main Sep 14, 2022
@mgiulini mgiulini deleted the revert-543-iss542 branch September 14, 2022 09:46
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2 participants