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PostPosted: Mon Apr 25, 2016 7:49 am 
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Joined: Mon Apr 25, 2016 7:32 am
Posts: 1
Hi,
i was trying to dock a dimeric enzyme with a ligand. And I got 9 conformations of ligand for the same. however at the final stage of docking to see interactions, I got this error. How to circumvent this issue? Thanks in advance for any help

Unable to assign HYB type to atom N
Unable to assign HYB type to atom N
ERROR *********************************************
Traceback (most recent call last):
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit
self.build()
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 2912, in build
self.intDescr = InteractionDescriptor(lig, macro, percentCutoff)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__
self.build(detect_pi=detect_pi)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build
self.buildCloseContactAtoms(percentCutoff) #
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms
self.macro_atoms, percentCutoff=percentCutoff)
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\distanceSelector.py", line 106, in select
bigC = Numeric.resize(c, (lenC, lenC, 3))
File "C:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize
a = concatenate( (a,)*n_copies)
MemoryError


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