Hello,
Thank you for all your responses. Our CcpNmr project is normally done.
Now, we need your knowledge for the next step with Aria2.3.
Indeed, putting aside the phosphorylated serine, we still have some problems running Aria.
Do you know if the two capping residues templates Acy and Nh3 are compatible with it?
After loading the project into ExtendNmr, we launch a run with Aria:
Loading project "ARIA_Nrf2_280_16_03_2011.xml"...
MESSAGE [Project]: Temporary directory has been set to /media/hd/nat/nrf2/
Nrf2_280_16_03_2011/aria_temp.tmpdGIM6O1300282642
MESSAGE [Project]: List of available machines is empty. Running calculations on
localhost "rmnpc6", assuming 1 CPU. Using /home/logiciels/
logiciels/cns_solve_1.1/intel-i686-linux_g77/source/
cns_solve-1006301239.exe as structure engine.
MESSAGE [Project]: Checking host list ...
MESSAGE [Job manager]: Command "csh -f" ... ok.
MESSAGE [Project]: Cache is disabled.
Model read finished. Duration 0.973182916641
Model validity check skipped
MESSAGE [Project]: ------------ Reading data from CCPN data model ------------
MESSAGE [Project]: Opening CCPN data model "/media/hd/nat/nrf2/Nrf2_280_16_03_20
11"...
MESSAGE [Project]: CCPN data model opened.
MESSAGE [Project]: Retrieving molecular system "MS2", chain code(s) "A"...
MESSAGE [Project]: Retrieving peak list "(project=Nrf2_280_calib, experiment=4,
data_source=1, serial=1)", shift list "1" ...
Traceback (most recent call last):
File "/home/logiciels/logiciels/aria2.3/aria2.py", line 903, in <module>
verbose_level, use_condor=condor)
File "/home/logiciels/logiciels/aria2.3/aria2.py", line 811, in run_aria
project.load_and_preprocess_data()
File "/home/logiciels/logiciels/aria2.3/src/py/aria/Project.py", line 1426, in load_and_preprocess_data
self.read_data()
File "/home/logiciels/logiciels/aria2.3/src/py/aria/Project.py", line 1186, in read_data
self.read_ccpn_data()
File "/home/logiciels/logiciels/aria2.3/src/py/aria/Project.py", line 725, in read_ccpn_data
self.molecule = ccpnImport.makeAriaMolecule(ccpChains[0].molSystem, ccpChains)
File "/home/logiciels/logiciels/aria2.3/src/py/aria/importFromCcpn.py", line 469, in makeAriaMolecule
aria_chain = makeAriaChain(chain)
File "/home/logiciels/logiciels/aria2.3/src/py/aria/importFromCcpn.py", line 485, in makeAriaChain
aria_settings['type'] = chainTypeMapping[ccpChain.molecule.molType]
KeyError: None
Do you have an idea of how to solve this problem?
Thanks in advance
Nathalie
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