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[AutoDock&Vina] 用ADL显示vina相互作用出错,求大神帮忙看看

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发表于 2017-12-24 23:43:18 | 显示全部楼层 |阅读模式

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用autodocktools查看vina对接结果,用show interaction看对接作用的时候出错,如下
求大神帮忙看看应如何解决
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 ====
>>> over-all best vina_energy= -6.3
ERROR *********************************************
Traceback (most recent call last):
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
    result = command( *args, **kw )
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit
    self.build()
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autoanalyzeCommands.py", line 2912, in build
    self.intDescr = InteractionDescriptor(lig, macro, percentCutoff)
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 49, in __init__
    self.build(detect_pi=detect_pi)
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 60, in build
    self.buildCloseContactAtoms(percentCutoff)              #
  File "D:\Program Files (x86)\MGLTools-1.5.6\lib\site-packages\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms
    self.macro_atoms, percentCutoff=percentCutoff)
  File "D:\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 "D:\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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