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 c552a6b3..ca1b3c30 100644 --- a/mdagent/tools/base_tools/simulation_tools/setup_and_run.py +++ b/mdagent/tools/base_tools/simulation_tools/setup_and_run.py @@ -265,7 +265,7 @@ def setup_system(self): raise ValueError(str(e)) else: raise ValueError( - f"Error building system. Please check the forcefield files {str(e)}" + f"Error building system. Please check the forcefield files {str(e)}. Included force fields are: {FORCEFIELD_LIST}" ) if self.sys_params.get("nonbondedMethod", None) in [ @@ -1497,8 +1497,10 @@ def check_system_params(cls, values): else: for file in forcefield_files: if file not in FORCEFIELD_LIST: - error_msg += "The forcefield file is not present" - + error_msg += ( + "The forcefield file is not present: forcefield files are: " + + str(FORCEFIELD_LIST) + ) save = values.get("save", True) if not isinstance(save, bool): error_msg += "save must be a boolean value" @@ -1558,7 +1560,10 @@ def create_simulation_input(pdb_path, forcefield_files): Water_model = Forcefield_files[1] # check if they are part of the list if Forcefield not in FORCEFIELD_LIST: - raise Exception("Forcefield not recognized") + raise Exception( + "Forcefield not recognized: Possible forcefields are: " + + str(FORCEFIELD_LIST) + ) if Water_model not in FORCEFIELD_LIST: raise Exception("Water model not recognized")