Funclib:1hzy对接

unbuntu@unbuntu-virtual-machine:~/ligand_docking/3_Ensemble_docking$ $ROSETTA/main/source/scripts/python/public/molfile_to_params.py prep/make_params/make_params.GD.sdf --chain F -n 00F -p 00F --conformers-in-one-file
Centering ligands at (   2.000,    0.000,    0.000)
Atom names contain duplications -- renaming all atoms.
WARNING:  structure does not contain any hydrogens
  Hydrogens aren't automatically added. --
  Check your PDB -> mol conversion program for hydrogen-addition options.
  This warning does not apply to you if your molecule shouldn't contain any hydrogens.
Total naive charge 3.000, desired charge 0.000, offsetting all atoms by -3.000
Fragment 1: ['GD1 ']
Traceback (most recent call last):
  File "/home/unbuntu/rosetta_src_2019.35.60890_bundle/main/source/scripts/python/public/molfile_to_params.py", line 1609, in <module>
    sys.exit(main(sys.argv[1:]))
  File "/home/unbuntu/rosetta_src_2019.35.60890_bundle/main/source/scripts/python/public/molfile_to_params.py", line 1581, in main
    num_frags = fragment_ligand(m)
  File "/home/unbuntu/rosetta_src_2019.35.60890_bundle/main/source/scripts/python/public/molfile_to_params.py", line 659, in fragment_ligand
    raise ValueError("Fragment %i has %i atoms; merge with another fragment or add virtual atoms to make 3 total" % (frag_id, num_atoms))
ValueError: Fragment 1 has 1 atoms; merge with another fragment or add virtual atoms to make 3 total