diff --git a/CHANGELOG.md b/CHANGELOG.md index 37bbd98599..8c79d29c35 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,6 @@ # Changelog +- 2026-04-08: Increased NOE restraints array size in scoring modules - Issue #1501 - 2026-03-09: Automated type casting for optional argument seed in haddock3-restraints random_removal - Issue #1485 - 2026-02-28: Switched to ilRMSD clustering from protein-ligand examples - Issue #1481 - 2026-02-24: Implement automated toppar generation for unknown atoms with PRODRG diff --git a/src/haddock/modules/scoring/emscoring/cns/restrain-ions.cns b/src/haddock/modules/scoring/emscoring/cns/restrain-ions.cns index 52a5b3d202..67528b2bdb 100644 --- a/src/haddock/modules/scoring/emscoring/cns/restrain-ions.cns +++ b/src/haddock/modules/scoring/emscoring/cns/restrain-ions.cns @@ -10,7 +10,7 @@ ! * as part of this package. * ! *********************************************************************** ! -noe class dist end +noe nres=10000 class dist end ! first deal with monoatomic ions evaluate ($pcount = 0) diff --git a/src/haddock/modules/scoring/mdscoring/cns/restrain-ions.cns b/src/haddock/modules/scoring/mdscoring/cns/restrain-ions.cns index 52a5b3d202..67528b2bdb 100644 --- a/src/haddock/modules/scoring/mdscoring/cns/restrain-ions.cns +++ b/src/haddock/modules/scoring/mdscoring/cns/restrain-ions.cns @@ -10,7 +10,7 @@ ! * as part of this package. * ! *********************************************************************** ! -noe class dist end +noe nres=10000 class dist end ! first deal with monoatomic ions evaluate ($pcount = 0)