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How to Use AD for ligand-receptor interactions ?
http://mgl.scripps.edu/forum/viewtopic.php?f=11&t=3405
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Author:  ArshamBIO [ Mon Feb 27, 2017 9:03 pm ]
Post subject:  How to Use AD for ligand-receptor interactions ?

Hi every one

I have used Hex 8.0.0 for docking of ligand and receptor then docking results in pdb was opened in Autodock to analyse binding site.After selecting receptor, I used two below pathways to determine binding site:
1-Display>interactions
2-Edit> misc> check for close contacts
But both resulted in the following error:

IDLE 1.2.2 ==== No Subprocess ====
>>> ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\Pmv\displayCommands.py", line 4921, in doit
self.build(lig, macro)
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\Pmv\displayCommands.py", line 4787, in build
self.intDescr = InteractionDescriptor(lig, macro, percentCutoff)
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__
self.build(detect_pi=detect_pi)
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build
self.buildCloseContactAtoms(percentCutoff) #
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms
self.macro_atoms, percentCutoff=percentCutoff)
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\MolKit\distanceSelector.py", line 127, in select
dSQ = d * d
MemoryError
ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\Pmv\displayCommands.py", line 4921, in doit
self.build(lig, macro)
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\Pmv\displayCommands.py", line 4787, in build
self.intDescr = InteractionDescriptor(lig, macro, percentCutoff)
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__
self.build(detect_pi=detect_pi)
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build
self.buildCloseContactAtoms(percentCutoff) #
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms
self.macro_atoms, percentCutoff=percentCutoff)
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\MolKit\distanceSelector.py", line 106, in select
bigC = Numeric.resize(c, (lenC, lenC, 3))
File "C:\Program Files (x86)\MGLTools-1.5.6rc3\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize
a = concatenate( (a,)*n_copies)
MemoryError


Plz answer I really do need your help :?:

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