I suggest to start by AMBER parameters.
-
ChemFlow --write-config to write a configuration file.
-
Something like ChemFlow --config project_protocol_target_chemflow.config should be enough to run.
-
Include ALL mandatory parameters such as --recetor, --ligand. and short comments about their need.
-
After running a WorkFlow, make sure a new configuration file is written, with all used parameters, including defaults.
Make all combinations in the GUI are covered !
I suggest to start by AMBER parameters.
ChemFlow --write-config to write a configuration file.
Something like ChemFlow --config project_protocol_target_chemflow.config should be enough to run.
Include ALL mandatory parameters such as --recetor, --ligand. and short comments about their need.
After running a WorkFlow, make sure a new configuration file is written, with all used parameters, including defaults.
Make all combinations in the GUI are covered !