diff --git a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py index 62176806..8eae2875 100644 --- a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py +++ b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py @@ -683,7 +683,7 @@ def __init__( def setup_system(self): print("Building system...") self.pdb_id = self.params["pdb_id"] - self.pdb_path = self.path_registry.get_mapped_path(name=self.pdb_id) + self.pdb_path = self.path_registry.get_mapped_path(self.pdb_id) self.pdb = PDBFile(self.pdb_path) self.forcefield = ForceField(*self.params["forcefield_files"]) self.system = self._create_system(self.pdb, self.forcefield, **self.sys_params)