Adjust atom indices when reading 'Improper Topologies' by subtracting 1

molmd · Dec 13, 2023 · 9d8264b · 9d8264b
1 parent d2a08c6
commit 9d8264b
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/mispr/lammps/utilities/opls.py b/mispr/lammps/utilities/opls.py
@@ -509,7 +509,7 @@ def convert_ff_log_to_json(self):
             "Angles": angle_data,
             "Dihedrals": dihedral_data,
             "Impropers": improper_data,
-            "Improper Topologies": improper_top_data,
+            "Improper Topologies": [[i - 1 for i in j] for j in improper_top_data if j],
             "Charges": charges,
         }
         return ff_params