Merge pull request #438 from gaiaperaja/normalisation_correction

multi-ego · May 7, 2024 · 56fa594 · 56fa594
2 parents 80fed76 + 8e4558f
commit 56fa594
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/multiego/ensemble.py b/src/multiego/ensemble.py
@@ -90,7 +90,7 @@ def initialize_topology(topology, custom_dict):
         for atom in molecule_topology[0].atoms:
             new_number.append(str(atom.idx + 1))
             col_molecule.append(f"{molecule_number}_{molecule_name}")
-            new_resnum.append(str(atom.residue.number))
+            new_resnum.append(str(atom.residue.idx + 1))
 
     ensemble_topology_dataframe["number"] = new_number
     ensemble_topology_dataframe["molecule"] = col_molecule