What is the proper way to parametize GFP's chromophore in ROSETTA

[danko057]

There is someone already asking about the hint of params the chromophore in GFP, which is a cyclised product of 3 amino acids, in this GFP case is S-Y-G, but it was suggested to move the question to github instead. So I bring this issue again with the hope that someone could provide some help or any suggestion.

While I obtained the mol2 file for CRO with additional capped on both N- and C-term
CRO_capped.txt
By running command $ROSETTA/source/scripts/python/public/molfile_to_params_polymer.py -i resource/CRO/CRO_capped.mol2 --clobber -n CRO -p params_

I got this
No valid centroid coords are provided, calculate centroid manually Centering ligands at ( 52.840, 7.859, -0.955) WARNING: structure contains double bonds but no aromatic bonds Aromatic bonds must be identified explicitly -- alternating single/double bonds (Kekule structure) won't cut it. This warning does not apply to you if your molecule really isn't aromatic. the molecule has 34 atoms Total naive charge -2.945, desired charge 0.000, offsetting all atoms by 0.087 WARNING: fragment 1 has 34 total atoms including H; protein residues have 7 - 24 (DNA: 33) WARNING: fragment 1 has 27 non-H atoms; protein residues have 4 - 14 (DNA: 22) WARNING: fragment 1 has 8 rotatable bonds; protein residues have 0 - 4 Average 34.0 atoms (27.0 non-H atoms) per fragment (Proteins average 15.5 atoms (7.8 non-H atoms) per residue) WARNING: no root atom specified, using auto-selected NBR atom instead. Preforming polymer modifications REVERSED!!! Traceback (most recent call last): File "/media/danko/Base_SSD/rosetta/rosetta.binary.ubuntu.release-371/main/source/scripts/python/public/molfile_to_params_polymer.py", line 300, in <module> sys.exit(main(sys.argv[1:])) File "/media/danko/Base_SSD/rosetta/rosetta.binary.ubuntu.release-371/main/source/scripts/python/public/molfile_to_params_polymer.py", line 236, in main write_poly_param_file(param_file, m, args.name, 1, args.peptoid, args.use_parent_rotamers) File "/media/danko/Base_SSD/rosetta/rosetta.binary.ubuntu.release-371/main/source/scripts/python/public/molfile_to_params_polymer/IO_functions.py", line 515, in write_poly_param_file nbb.input_stub1, nbb.input_stub2, nbb.input_stub3 = nbb, cabb, cbb AttributeError: 'int' object has no attribute 'input_stub1'

and the output params file
CRO.params.txt

Not sure if I got this right?
And about nbbm cabb, cbb attribute, I'm not sure how to obtain those, or do I have to edit it in the input mol2 file?

Thanks
Dan