diff --git a/osp/tools/mapping_functions.py b/osp/tools/mapping_functions.py index 8d24bd9..3e4a8dd 100644 --- a/osp/tools/mapping_functions.py +++ b/osp/tools/mapping_functions.py @@ -531,7 +531,7 @@ def map_PLAMSSettings(workdir: str, root_cuds_object: Cuds) -> PlamsSettings: # Hardcoded defaults syntactic_settings.input.AMS.PESExploration.StructureComparison.DistanceDifference = 0.2 syntactic_settings.input.AMS.PESExploration.StructureComparison.EnergyDifference = 0.05 - syntactic_settings.input.AMS.PESExploration.StructureComparison.NeighborCutoff = 2.5 + syntactic_settings.input.AMS.PESExploration.StructureComparison.NeighborCutoff = 2.4 syntactic_settings.input.AMS.PESExploration.BindingSites.DistanceDifference = 0.1 syntactic_settings.input.AMS.PESExploration.RandomSeed = \ @@ -590,7 +590,7 @@ def map_PLAMSSettings(workdir: str, root_cuds_object: Cuds) -> PlamsSettings: syntactic_settings.input.AMS.PESExploration.StructureComparison.\ EnergyDifference = 0.05 syntactic_settings.input.AMS.PESExploration.StructureComparison.\ - NeighborCutoff = 2.5 + NeighborCutoff = 2.4 elif semantic_settings['Calculation'] == "StationaryPointCalculation": syntactic_settings.input.AMS.task = "TransitionStateSearch"