OpenMM does not give progress for minimization, just wait... /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 3 C UNK 0 16.330 14.504 57.819 0.00 0.00 C , HETATM 2 C UNK 0 15.027 14.682 57.030 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 4 C UNK 0 15.878 13.477 58.828 0.00 0.00 C , HETATM 3 C UNK 0 16.330 14.504 57.819 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 5 C UNK 0 15.112 12.525 57.903 0.00 0.00 C , HETATM 4 C UNK 0 15.878 13.477 58.828 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 7 C UNK 0 15.452 12.902 55.561 0.00 0.00 C , HETATM 5 C UNK 0 15.112 12.525 57.903 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 8 C UNK 0 15.142 13.773 54.369 0.00 0.00 C , HETATM 7 C UNK 0 15.452 12.902 55.561 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 9 C UNK 0 17.695 8.699 50.732 0.00 0.00 C , HETATM 8 C UNK 0 15.142 13.773 54.369 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 10 C UNK 0 17.180 9.883 51.464 0.00 0.00 C , HETATM 9 C UNK 0 17.695 8.699 50.732 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 11 N UNK 0 16.407 9.785 52.569 0.00 0.00 N , HETATM 1 N UNK 0 14.722 13.290 56.749 0.00 0.00 N ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 12 C UNK 0 15.942 10.858 53.230 0.00 0.00 C , HETATM 10 C UNK 0 17.180 9.883 51.464 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 13 C UNK 0 16.263 12.114 52.768 0.00 0.00 C , HETATM 12 C UNK 0 15.942 10.858 53.230 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 14 C UNK 0 15.960 13.399 53.201 0.00 0.00 C , HETATM 13 C UNK 0 16.263 12.114 52.768 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 15 C UNK 0 16.569 14.287 52.330 0.00 0.00 C , HETATM 14 C UNK 0 15.960 13.399 53.201 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 16 N UNK 0 17.209 13.562 51.417 0.00 0.00 N , HETATM 11 N UNK 0 16.407 9.785 52.569 0.00 0.00 N ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 17 C UNK 0 17.041 12.238 51.657 0.00 0.00 C , HETATM 15 C UNK 0 16.569 14.287 52.330 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 18 N UNK 0 17.479 11.119 51.034 0.00 0.00 N , HETATM 16 N UNK 0 17.209 13.562 51.417 0.00 0.00 N ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 19 H UNK 0 17.776 13.892 50.606 0.00 0.00 H , HETATM 6 H UNK 0 13.686 13.149 56.599 0.00 0.00 H ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 21 C UNK 0 15.436 13.930 61.071 0.00 0.00 C , HETATM 17 C UNK 0 17.041 12.238 51.657 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 22 C UNK 0 15.077 12.617 61.688 0.00 0.00 C , HETATM 21 C UNK 0 15.436 13.930 61.071 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 23 C UNK 0 16.188 12.012 62.502 0.00 0.00 C , HETATM 22 C UNK 0 15.077 12.617 61.688 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 24 N UNK 0 16.835 13.049 63.277 0.00 0.00 N , HETATM 18 N UNK 0 17.479 11.119 51.034 0.00 0.00 N ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 25 C UNK 0 17.497 14.097 62.538 0.00 0.00 C , HETATM 23 C UNK 0 16.188 12.012 62.502 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 26 C UNK 0 16.890 14.245 61.200 0.00 0.00 C , HETATM 25 C UNK 0 17.497 14.097 62.538 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 27 C UNK 0 16.831 13.059 64.715 0.00 0.00 C , HETATM 26 C UNK 0 16.890 14.245 61.200 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 28 N UNK 0 15.821 12.609 65.498 0.00 0.00 N , HETATM 24 N UNK 0 16.835 13.049 63.277 0.00 0.00 N ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 29 C UNK 0 16.143 12.760 66.804 0.00 0.00 C , HETATM 27 C UNK 0 16.831 13.059 64.715 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 30 N UNK 0 15.479 12.467 67.950 0.00 0.00 N , HETATM 28 N UNK 0 15.821 12.609 65.498 0.00 0.00 N ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 31 C UNK 0 16.014 12.713 69.156 0.00 0.00 C , HETATM 29 C UNK 0 16.143 12.760 66.804 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 32 C UNK 0 17.266 13.276 69.249 0.00 0.00 C , HETATM 31 C UNK 0 16.014 12.713 69.156 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 33 C UNK 0 17.941 13.574 68.084 0.00 0.00 C , HETATM 32 C UNK 0 17.266 13.276 69.249 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 34 C UNK 0 17.396 13.323 66.835 0.00 0.00 C , HETATM 33 C UNK 0 17.941 13.574 68.084 0.00 0.00 C ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 35 N UNK 0 17.777 13.488 65.559 0.00 0.00 N , HETATM 30 N UNK 0 15.479 12.467 67.950 0.00 0.00 N ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) /home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/internal/pdbstructure.py:537: UserWarning: WARNING: duplicate atom (HETATM 36 H UNK 0 18.699 13.901 65.293 0.00 0.00 H , HETATM 19 H UNK 0 17.776 13.892 50.606 0.00 0.00 H ) warnings.warn("WARNING: duplicate atom (%s, %s)" % (atom, old_atom._pdb_string(old_atom.serial_number, atom.alternate_location_indicator))) 2gdi_cmp12_docked.pdb ... Traceback (most recent call last): File "/home/ubuntu/rna-tools/rna_tools/tools/md/rna_minimize.py", line 54, in modeller.addHydrogens(forcefield) File "/home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/modeller.py", line 946, in addHydrogens system = forcefield.createSystem(newTopology, rigidWater=False, nonbondedMethod=CutoffNonPeriodic) File "/home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/forcefield.py", line 1206, in createSystem templateForResidue = self._matchAllResiduesToTemplates(data, topology, residueTemplates, ignoreExternalBonds) File "/home/ubuntu/miniconda3/lib/python3.8/site-packages/openmm/app/forcefield.py", line 1420, in _matchAllResiduesToTemplates raise ValueError('No template found for residue %d (%s). %s' % (res.index+1, res.name, _findMatchErrors(self, res))) ValueError: No template found for residue 1 (UNK). This might mean your input topology is missing some atoms or bonds, or possibly that you are using the wrong force field. DONE!