 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 2 | 1/1 | 返回列表 |
| 查看: 1318 | 回復(fù): 1 | ||||
ming142007鐵桿木蟲 (職業(yè)作家)
化學(xué)百科
|
[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
08工科275分求調(diào)劑
已經(jīng)有3人回復(fù)
-
288求調(diào)劑 一志愿哈工大 材料與化工
已經(jīng)有14人回復(fù)
-
安徽大學(xué)專碩生物與醫(yī)藥專業(yè)(086000)324分，英語已過四六級(jí)，六級(jí)521，求調(diào)劑
已經(jīng)有11人回復(fù)
-
070300化學(xué)求調(diào)劑
已經(jīng)有12人回復(fù)
-
化學(xué)308分調(diào)劑
已經(jīng)有12人回復(fù)
-
359求調(diào)劑
已經(jīng)有3人回復(fù)
-
一志愿武理材料工程302調(diào)劑環(huán)化或化工
已經(jīng)有8人回復(fù)
-
材料工程085601數(shù)二英一335求調(diào)劑
已經(jīng)有5人回復(fù)
-
一志愿北京科技大學(xué)材料學(xué)碩328分求調(diào)劑
已經(jīng)有3人回復(fù)
-
0856求調(diào)劑
已經(jīng)有9人回復(fù)
2樓2013-04-05 22:23:45
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 ming142007 的主題更新
| 2 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 0856材料化工調(diào)劑 總分330 +17 | zhubinhao 2026-03-27 | 17/850 |
|
|---|---|---|---|---|
|
|
[考研] 材料調(diào)劑 +9 | Eujd1 2026-03-31 | 10/500 |
|
|
|
[考研] 材料科學(xué)與工程求調(diào)劑 +11 | 深V宿舍吧 2026-03-29 | 11/550 |
|
|
[考研] 315求調(diào)劑 +6 | akie... 2026-03-28 | 7/350 |
|
|
|
[考研] 085404 22408 315分 +5 | zhuangyan123 2026-03-31 | 6/300 |
|
|
|
[考研] 求調(diào)劑 +4 | 研s. 2026-03-25 | 4/200 |
|
|
|
[考研] 0817化工學(xué)碩調(diào)劑 +7 | 努力上岸中！ 2026-03-31 | 7/350 |
|
|
|
[考研] 297 地理學(xué)070500 復(fù)試求調(diào)劑 +3 | 小圓圈圈ooo 2026-03-30 | 3/150 |
|
|
|
[考研] 317求調(diào)劑 +8 | 十閑wx 2026-03-24 | 8/400 |
|
|
|
[考研] 0703化學(xué)/290求調(diào)劑/本科經(jīng)歷豐富/工科也可 +13 | 丹青奶蓋 2026-03-26 | 15/750 |
|
|
|
[考研] 085602 化學(xué)工程專碩 340分求調(diào)劑 +4 | qianbai11 2026-03-29 | 4/200 |
|
|
|
[考研] 348求調(diào)劑 +6 | 小懶蟲不懶了 2026-03-28 | 6/300 |
|
|
|
[考研] 340求調(diào)劑 +6 | Amber00 2026-03-26 | 6/300 |
|
|
|
[考研] 0856求調(diào)劑 +13 | zhn03 2026-03-25 | 14/700 |
|
|
|
[考研] 070300求調(diào)劑306分 +4 | 26要上岸 2026-03-27 | 4/200 |
|
|
|
[考研] 085405 考的11408求各位老師帶走 +3 | Qiu學(xué)ing 2026-03-28 | 3/150 |
|
|
|
[考研] 0703化學(xué)求調(diào)劑，各位老師看看我！��！ +5 | 祁祺祺 2026-03-25 | 5/250 |
|
|
|
[考研] 一志愿上海理工能源動(dòng)力（085800）310分求調(diào)劑 +3 | zhangmingc 2026-03-27 | 4/200 |
|
|
|
[考研]
 一志愿 西北大學(xué) 總分282 英語一62 求調(diào)劑
+7
|
18419759900 2026-03-25 | 8/400 |
|
|
|
[考研] 08開頭275求調(diào)劑 +4 | 拉誰不重要 2026-03-26 | 4/200 |
|