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Merge pull request #1449 from haddocking/flexref-ions
Fixed the use of restraints in the presence of ions in flexref module
2 parents cbaf201 + 2986cd8 commit 5955a46

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‎CHANGELOG.md‎

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# Changelog
22

3-
- 2025-11-19: Corrected CNS verbosity settings - Issue #1446
3+
- 2025-11-19: Added zinc-finger docking example, related to Issue #1445
4+
- 2025-11-19: Corrected flexref module for Issue #1445
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- 2025-10-30: Added possibility to use alascan with ligands - Issue #1411
56
- 2025-10-22: Allow the definition of chain combinations to be used for scoring - Issue #1414
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- 2025-09-11: Added `grid` mode

‎examples/docking-protein-zinc-finger/data/1ur6_model1.pdb‎

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‎examples/docking-protein-zinc-finger/data/UbcH5B_md.pdb‎

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‎examples/docking-protein-zinc-finger/data/UbcH5B_md_1.pdb‎

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‎examples/docking-protein-zinc-finger/data/ambig.tbl‎

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!
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! UbcH5B to Not4
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!
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assign (resid 5 and segid A) (
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assign (resid 63 and segid A) (
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assign (resid 96 and segid A) (
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assign (resid 98 and segid A) (
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(resid 57 and segid B)) 3.0 3.0 0.0
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!
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! Not4 to UbcH5B
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assign (resid 16 and segid B) (
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(resid 96 and segid A) or
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(resid 98 and segid A)) 3.0 3.0 0.0

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