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ming142007

铁杆木虫 (职业作家)

化学百科

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专业: 材料物理化学

[求助] autodock tool导入macromolecule后再导入ligand就出错了

autodock tool导入macromolecule后再导入ligand就出错了，弹出内容如下，求助，不知道是什么原因：

Python 2.5.2 (r252:60911, Feb 21 2008, 13:11:45) [MSC v.1310 32 bit (Intel)] on win32
Type "copyright", "credits" or "license()" for more information.

****************************************************************
Personal firewall software may warn about the connection IDLE
makes to its subprocess using this computer's internal loopback
interface.  This connection is not visible on any external
interface and no data is sent to or received from the Internet.
****************************************************************

IDLE 1.2.2    ==== No Subprocess ====
>>> ERROR *********************************************
Traceback (most recent call last):
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autostartCommands.py", line 964, in doit
ps = subprocess.Popen(args)
  File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 594, in __init__
errread, errwrite)
  File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 816, in _execute_child
startupinfo)
WindowsError: [Error 2]
ERROR *********************************************
Traceback (most recent call last):
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autostartCommands.py", line 964, in doit
ps = subprocess.Popen(args)
  File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 594, in __init__
errread, errwrite)
  File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 816, in _execute_child
startupinfo)
WindowsError: [Error 2]
adding gasteiger charges to  ADTPDBHSA
1H9Z:A:HOH2001:O and 1H9Z:A:HOH2001:O have the same coordinates
ERROR *********************************************
Traceback (most recent call last):
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 1008, in doit
initLPO4(mol, cleanup=cleanup)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 292, in initLPO4
root=root, outputfilename=outputfilename, cleanup=cleanup)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1019, in __init__
detect_bonds_between_cycles=detect_bonds_between_cycles)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 768, in __init__
delete_single_nonstd_residues=False)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 143, in __init__
self.addCharges(mol, charges_to_add)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 229, in addCharges
chargeCalculator.addCharges(mol.allAtoms)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\MolKit\chargeCalculator.py", line 80, in addCharges
babel.assignHybridization(atoms)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 137, in assignHybridization
self.valence_two()
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 266, in valence_two
angle1 = bond_angle(k.coords, a.coords, l.coords)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\util.py", line 47, in bond_angle
raise ZeroDivisionError("Input used:", a, b, c)
ZeroDivisionError: ('Input used:', [52.0, 20.254999999999999, 31.460999999999999], [52.0, 20.254999999999999, 31.460999999999999], [52.0, 20.254999999999999, 31.460999999999999])

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