版塊導(dǎo)航: 正在加載中...

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進(jìn)行實(shí)名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號(hào)能夠正常使用，請(qǐng)盡快對(duì)帳號(hào)進(jìn)行手機(jī)號(hào)驗(yàn)證，感謝您的理解與支持！

24小時(shí)熱門版塊排行榜

北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

返回列表

ming142007

鐵桿木蟲 (職業(yè)作家)

化學(xué)百科

應(yīng)助: 84 (初中生)
貴賓: 0.424
金幣: 6781.9
散金: 3005
紅花: 22
沙發(fā): 2
帖子: 3021
在線: 1385.3小時(shí)
蟲號(hào): 1005492
注冊(cè): 2010-04-25
專業(yè): 材料物理化學(xué)

[求助] autodock tool導(dǎo)入macromolecule后再導(dǎo)入ligand就出錯(cuò)了

autodock tool導(dǎo)入macromolecule后再導(dǎo)入ligand就出錯(cuò)了，彈出內(nèi)容如下，求助，不知道是什么原因：

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-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autostartCommands.py", line 964, in doit
ps = subprocess.Popen(args)
  File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 594, in __init__
errread, errwrite)
  File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 816, in _execute_child
startupinfo)
WindowsError: [Error 2]
ERROR *********************************************
Traceback (most recent call last):
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autostartCommands.py", line 964, in doit
ps = subprocess.Popen(args)
  File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 594, in __init__
errread, errwrite)
  File "C:\Program Files\MGLTools-1.5.6\lib\subprocess.py", line 816, in _execute_child
startupinfo)
WindowsError: [Error 2]
adding gasteiger charges to  ADTPDBHSA
1H9Z:A:HOH2001:O and 1H9Z:A:HOH2001:O have the same coordinates
ERROR *********************************************
Traceback (most recent call last):
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\ViewerFramework\VF.py", line 898, in tryto
result = command( *args, **kw )
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 1008, in doit
initLPO4(mol, cleanup=cleanup)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\autotorsCommands.py", line 292, in initLPO4
root=root, outputfilename=outputfilename, cleanup=cleanup)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 1019, in __init__
detect_bonds_between_cycles=detect_bonds_between_cycles)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 768, in __init__
delete_single_nonstd_residues=False)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 143, in __init__
self.addCharges(mol, charges_to_add)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\AutoDockTools\MoleculePreparation.py", line 229, in addCharges
chargeCalculator.addCharges(mol.allAtoms)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\MolKit\chargeCalculator.py", line 80, in addCharges
babel.assignHybridization(atoms)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 137, in assignHybridization
self.valence_two()
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\atomTypes.py", line 266, in valence_two
angle1 = bond_angle(k.coords, a.coords, l.coords)
  File "C:\Program Files\MGLTools-1.5.6\lib\site-packages\PyBabel\util.py", line 47, in bond_angle
raise ZeroDivisionError("Input used:", a, b, c)
ZeroDivisionError: ('Input used:', [52.0, 20.254999999999999, 31.460999999999999], [52.0, 20.254999999999999, 31.460999999999999], [52.0, 20.254999999999999, 31.460999999999999])

回復(fù)此樓

» 收錄本帖的淘帖專輯推薦

Autodock

分子對(duì)接

» 猜你喜歡

0805求調(diào)劑已經(jīng)有5人回復(fù)
342求調(diào)劑已經(jīng)有7人回復(fù)
調(diào)劑已經(jīng)有6人回復(fù)
一志愿北京科技大學(xué)085601材料工程英一數(shù)二初試總分335求調(diào)劑已經(jīng)有3人回復(fù)
273求調(diào)劑已經(jīng)有4人回復(fù)
339求調(diào)劑已經(jīng)有3人回復(fù)
267求調(diào)劑已經(jīng)有7人回復(fù)
070300化學(xué)279求調(diào)劑已經(jīng)有11人回復(fù)
318求調(diào)劑已經(jīng)有3人回復(fù)
309分085801求調(diào)劑已經(jīng)有4人回復(fù)

1樓 2013-04-05 22:01:59

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

longytu

捐助貴賓 (正式寫手)

應(yīng)助: 80 (初中生)
金幣: 94.3
散金: 1248
紅花: 9
帖子: 489
在線: 123.5小時(shí)
蟲號(hào): 1151872
注冊(cè): 2010-11-20
性別: GG
專業(yè): 生物大分子結(jié)構(gòu)與功能

★
ben_ladeng: 金幣+1, 謝謝交流 2013-04-05 22:29:26

1：是不是在grid一步出現(xiàn)的問題呢？重啟軟件試試
2：你的大小分子是否在同一個(gè)路徑中，確保此路徑?jīng)]有中文

贊一下

回復(fù)此樓

2樓2013-04-05 22:23:45