| 查看: 3011 | 回复: 6 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[求助]
autodock 对接结果分析出错
|
|||
|
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 |
回复此楼» 收录本帖的淘帖专辑推荐
 autodock |
» 猜你喜欢
Springer期刊投稿求助
已经有4人回复
-
读博
已经有3人回复
-
博士读完未来一定会好吗
已经有10人回复
-
小论文投稿
已经有3人回复
-
Bioresource Technology期刊，第一次返修的时候被退回好几次了
已经有9人回复
-
心脉受损
已经有3人回复
-
到新单位后，换了新的研究方向，没有团队，持续积累2区以上论文，能申请到面上吗
已经有8人回复
-
申请2026年博士
已经有6人回复
-
请问哪里可以有青B申请的本子可以借鉴一下。
已经有5人回复
» 本主题相关商家推荐: (我也要在这里推广)
» 本主题相关价值贴推荐，对您同样有帮助:
有关Autodock结果分析中结合自由能的问题
已经有6人回复- 用Autodock做药物与BSA的对接，有点问题请教
已经有8人回复
- Autodock对接结果可信度讨论
已经有8人回复
- 使用autodock4.2处理分子对接问题，在run autogrid时总是出错，请各位高人指点啊？？
已经有10人回复
- 用AutoDock对接的结合能较小，可能是什么原因？
已经有7人回复
- 用AutoDock作分子对接前的小分子能量最小化问题
已经有6人回复
- Autodock对接构象有问题，请教
已经有7人回复
- 【讨论】autodock 对接时间问题
已经有11人回复
- 【求助】autodock对接后小分子被打断的情况
已经有6人回复
3楼2012-11-04 08:14:31