The Molecular Graphics Laboratory Forum

Hello everybody,

I'm a beginner in ADT, and I want to use the software to predict the binding of a peptide and his dynamic approach with DNA.
Unfortunately, after hours and hours, I have create my two pdb files add hydrogen, add charges.
But when I want to Detect root or sometimes when I do Grid/macromolecules/choose
I have an error :

ERROR *********************************************
Traceback (most recent call last):
File "C:\Docking\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Docking\lib\site-packages\AutoDockTools\autotorsCommands.py", line 2389, in doit
mol.LPO.autoroot()
File "C:\Docking\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 929, in autoroot
self.RBM.autoroot()
File "C:\Docking\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 2139, in autoroot
if not b.leaf:
AttributeError: Bond instance has no attribute 'leaf'
ERROR *********************************************
Traceback (most recent call last):
File "C:\Docking\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Docking\lib\site-packages\Pmv\editCommands.py", line 3579, in doit
chs = Numeric.sum(item.atoms.charge)
File "C:\Docking\lib\site-packages\MolKit\molecule.py", line 136, in __getattr__
res.append(a._charges[a.chargeSet])
KeyError: None
ERROR *********************************************
Traceback (most recent call last):
File "C:\Docking\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Docking\lib\site-packages\AutoDockTools\autogpfCommands.py", line 4321, in doit
errCharge, resList = self.vf.checkResCharges(residues)
ValueError: too many values to unpack

I don't understand this error.

I have seen that it was a problem of directories and add it with the command prompt and the control pannel like in this video.

But it does'nt change anything.

PLEASE HELP Me !!!! I need to resolve rapidely this problem !!

THANKS A LOT..............