陳冠宇
Nov 18, 2022, 4:20:31 AM11/18/22
to gmx_MMPBSA
Dear Sir,
I would like to ask a question, I got an exception when I would like to start gmx_mmpbsa analysis. The exception information is shown below. What can I do to fix it?
Looking forward to hearing from you soon.
Thank you
Sincerely,
Mark
P.S. ----------------exception information------------
(gmxMMPBSA) markchen@markchen-System-Product-Name:~/mydata/0000wk/03_2Gromacs/Gromacs_MD/300nsAmberFF19SBOPCv1bymyselfpc/AT9283/at9283/charmm-gui-6780745972/gromacs$ gmx_MMPBSA_anamultiprocessing.pool.RemoteTraceback:
"""
Traceback (most recent call last):
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/indexes/base.py", line 3800, in get_loc
return self._engine.get_loc(casted_key)
File "pandas/_libs/index.pyx", line 138, in pandas._libs.index.IndexEngine.get_loc
File "pandas/_libs/index.pyx", line 165, in pandas._libs.index.IndexEngine.get_loc
File "pandas/_libs/hashtable_class_helper.pxi", line 5745, in pandas._libs.hashtable.PyObjectHashTable.get_item
File "pandas/_libs/hashtable_class_helper.pxi", line 5753, in pandas._libs.hashtable.PyObjectHashTable.get_item
KeyError: 'BDC'
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/multiprocessing/pool.py", line 125, in worker
result = (True, func(*args, **kwds))
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/dialogs.py", line 585, in run_process
obj = obj_method(**v['args']) if v['args'] else obj_method()
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/API.py", line 810, in get_ana_data
dict(data=decomp[level][level1][level2][level3], level=item_lvl,
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/frame.py", line 3804, in __getitem__
return self._getitem_multilevel(key)
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/frame.py", line 3855, in _getitem_multilevel
loc = self.columns.get_loc(key)
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/indexes/multi.py", line 2915, in get_loc
loc = self._get_level_indexer(key, level=0)
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/indexes/multi.py", line 3262, in _get_level_indexer
idx = self._get_loc_single_level_index(level_index, key)
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/indexes/multi.py", line 2848, in _get_loc_single_level_index
return level_index.get_loc(key)
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/pandas/core/indexes/base.py", line 3802, in get_loc
raise KeyError(key) from err
KeyError: 'BDC'
"""
The above exception was the direct cause of the following exception:
Traceback (most recent call last):
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/site-packages/GMXMMPBSA/analyzer/dialogs.py", line 598, in run
for result in imap_unordered_it:
File "/home/markchen/miniconda3/envs/gmxMMPBSA/lib/python3.9/multiprocessing/pool.py", line 870, in next
raise value
KeyError: 'BDC'
Mario Sergio Valdes
Nov 18, 2022, 5:39:45 PM11/18/22
to gmx_MMPBSA
Please send me the file COMPACT_MMXSA_RESULTS.mmxsa
陳冠宇
Nov 18, 2022, 8:50:18 PM11/18/22
to Mario Sergio Valdes, gmx_MMPBSA
Dear Sir,
Please download the file you requested from the cloud link.
Thank you very much for your help.
Looking forward to hearing from you soon.
Thank you.
Sincerely,
Mark
感謝您
冠宇 敬上
***********************************
Mark, Guan-Yu Chen (陳冠宇)
中國醫藥大學附設醫院 1JG1醫研部中醫藥研究發展中心
China Medicine Research and Development Center
China Medical University Hospital
Taiwan
Tel: +886-4-22053366 ext. 3316/5711
E-mail: markchen19822001(at)yahoo.com.tw
祝 平安喜樂 ~ 福慧圓滿 ^^
注意：依據國家個人資料保護法規定,本信件及附加文件僅為傳遞於指定的收信人，且可能含有私人之專屬資料。如果您不是本通知的指定收信人，請立即自您的電腦系統刪除並通知本人，不得為任何之複製、使用或向第三人揭露，以免侵害他人權益，造成自身觸法，謝謝您的配合。
IMPORTANT NOTICE OF DISCLAIMER
The information in this e-mail and any attachments is intended only for the person or entity to which it is addressed and may contain confidential and/or privileged material. Any review, retransmission, dissemination or other use of, or taking of any action in reliance upon, this information by persons or entities other than the intended recipient is prohibited. If you are not an intended recipient, please delete the message and any attachments and notify the sender of misdelivery.
The information in this e-mail and any attachments is intended only for the person or entity to which it is addressed and may contain confidential and/or privileged material. Any review, retransmission, dissemination or other use of, or taking of any action in reliance upon, this information by persons or entities other than the intended recipient is prohibited. If you are not an intended recipient, please delete the message and any attachments and notify the sender of misdelivery.
****************************************************************************************
Mario Sergio Valdes <mariosergi...@gmail.com> 於 2022年11月19日 週六 清晨6:39寫道：
--
You received this message because you are subscribed to a topic in the Google Groups "gmx_MMPBSA" group.
To unsubscribe from this topic, visit https://groups.google.com/d/topic/gmx_mmpbsa/eOJcNSBKDLY/unsubscribe.
To unsubscribe from this group and all its topics, send an email to gmx_mmpbsa+...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/gmx_mmpbsa/80ae0df2-e801-4a70-90d3-2e9bb10ca360n%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.
Mario Sergio Valdes
Nov 18, 2022, 9:06:04 PM11/18/22
to gmx_MMPBSA
This error has already been solved in the new version. Please update gmx_MMPBSA (python -m pip install gmx_MMPBSA -U)
陳冠宇
Nov 20, 2022, 3:49:46 AM11/20/22
to Mario Sergio Valdes, gmx_MMPBSA
Dear Sir,
I appreciate your help.
The problem is fixed.
Thank you very much
Sincerely,
Mark
感謝您
冠宇 敬上
***********************************
Mark, Guan-Yu Chen (陳冠宇)
中國醫藥大學附設醫院 1JG1醫研部中醫藥研究發展中心
China Medicine Research and Development Center
China Medical University Hospital
Taiwan
Tel: +886-4-22053366 ext. 3316/5711
E-mail: markchen19822001(at)yahoo.com.tw
祝 平安喜樂 ~ 福慧圓滿 ^^
注意：依據國家個人資料保護法規定,本信件及附加文件僅為傳遞於指定的收信人，且可能含有私人之專屬資料。如果您不是本通知的指定收信人，請立即自您的電腦系統刪除並通知本人，不得為任何之複製、使用或向第三人揭露，以免侵害他人權益，造成自身觸法，謝謝您的配合。
IMPORTANT NOTICE OF DISCLAIMER
The information in this e-mail and any attachments is intended only for the person or entity to which it is addressed and may contain confidential and/or privileged material. Any review, retransmission, dissemination or other use of, or taking of any action in reliance upon, this information by persons or entities other than the intended recipient is prohibited. If you are not an intended recipient, please delete the message and any attachments and notify the sender of misdelivery.
The information in this e-mail and any attachments is intended only for the person or entity to which it is addressed and may contain confidential and/or privileged material. Any review, retransmission, dissemination or other use of, or taking of any action in reliance upon, this information by persons or entities other than the intended recipient is prohibited. If you are not an intended recipient, please delete the message and any attachments and notify the sender of misdelivery.
****************************************************************************************
Mario Sergio Valdes <mariosergi...@gmail.com> 於 2022年11月19日 週六 上午10:06寫道：
You received this message because you are subscribed to the Google Groups "gmx_MMPBSA" group.
To unsubscribe from this group and stop receiving emails from it, send an email to gmx_mmpbsa+...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/gmx_mmpbsa/c1729a64-5499-4e08-b972-bf7c4d3e43cdn%40googlegroups.com.
Reply all
Reply to author
Forward
0 new messages