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[求助]
autodock 对接结果分析出错
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各位专家： 我刚学习使用autodock进行分子对接，对接了几个都很好，但是有一个酶，对接之后分析结果时，analyze-----dockings---show interactions的时候总是出错。试着重复和好几次，改变前面处理的各种方法都不能解决问题。出现的问题如下，希望各位高手帮忙看看解决办法。非常感谢！ 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-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit self.build() File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\AutoDockTools\autoanalyzeCommands.py", line 2912, in build self.intDescr = InteractionDescriptor(lig, macro, percentCutoff) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 49, in __init__ self.build(detect_pi=detect_pi) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 60, in build self.buildCloseContactAtoms(percentCutoff) # File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms self.macro_atoms, percentCutoff=percentCutoff) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\distanceSelector.py", line 106, in select bigC = Numeric.resize(c, (lenC, lenC, 3)) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize a = concatenate( (a,)*n_copies) MemoryError no secondary structure set for chain: ! ERROR ********************************************* Traceback (most recent call last): File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit self.build() File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\AutoDockTools\autoanalyzeCommands.py", line 2912, in build self.intDescr = InteractionDescriptor(lig, macro, percentCutoff) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 49, in __init__ self.build(detect_pi=detect_pi) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 60, in build self.buildCloseContactAtoms(percentCutoff) # File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms self.macro_atoms, percentCutoff=percentCutoff) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\distanceSelector.py", line 106, in select bigC = Numeric.resize(c, (lenC, lenC, 3)) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize a = concatenate( (a,)*n_copies) MemoryError ERROR ********************************************* Traceback (most recent call last): File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit self.build() File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\AutoDockTools\autoanalyzeCommands.py", line 2912, in build self.intDescr = InteractionDescriptor(lig, macro, percentCutoff) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 49, in __init__ self.build(detect_pi=detect_pi) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 60, in build self.buildCloseContactAtoms(percentCutoff) # File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms self.macro_atoms, percentCutoff=percentCutoff) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\distanceSelector.py", line 106, in select bigC = Numeric.resize(c, (lenC, lenC, 3)) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize a = concatenate( (a,)*n_copies) MemoryError adding gasteiger charges to 1VDVA ERROR ********************************************* Traceback (most recent call last): File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\ViewerFramework\VF.py", line 898, in tryto result = command( *args, **kw ) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\AutoDockTools\autoanalyzeCommands.py", line 3087, in doit self.build() File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\AutoDockTools\autoanalyzeCommands.py", line 2912, in build self.intDescr = InteractionDescriptor(lig, macro, percentCutoff) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 49, in __init__ self.build(detect_pi=detect_pi) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 60, in build self.buildCloseContactAtoms(percentCutoff) # File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\interactionDescriptor.py", line 69, in buildCloseContactAtoms self.macro_atoms, percentCutoff=percentCutoff) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\Updates\nightly_2012_03_30\MolKit\distanceSelector.py", line 106, in select bigC = Numeric.resize(c, (lenC, lenC, 3)) File "C:\Program Files\MGLTools-1.5.6rc3\lib\site-packages\numpy\core\fromnumeric.py", line 615, in resize a = concatenate( (a,)*n_copies) MemoryError |
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