Dear Charles,
Thanks a lot for your help regarding converting inputs from XEASY to xplor.
I ran a structure calculation with PASD/MARVIN module, at the end of pass2 ,
when I executed the summarize_pass2.tcl script, I faced some errors:
On the terminal there is error message:
Traceback (most recent call last):
File "<string>", line 1, in <module>
File "/usr/local/xplor-nih-2.30/python/selectTools.py", line 699, in
correctSymmetricSidechains
d = dihedral.Dihedral(sel0, sel1, sel2, sel3)
File "/usr/local/xplor-nih-2.30/python/wrappers/dihedral.py", line 76, in
__init__
this = _dihedral.new_Dihedral(*args, **kwargs)
IndexError: argument 1: bad number: string segid " A" and resid 36 and name
cd must contain a single atom
PyInterp::command: error executing: >correctSymmetricSidechains()<
I also checked the summarize_pass2.tcl.out and there is error for all atoms in
pdb file.
PDBTool:read: atom not found in structure:
The script seems to working and it generates the input files for pass3, however
I was wondering if you have any idea about these errors.
Best,
Mehdi
________________________________
From: Charles Schwieters <[email protected]>
To: Mehdi Talebzadeh Farooji <[email protected]>
Cc: "[email protected]" <[email protected]>
Sent: Saturday, March 3, 2012 3:46:24 PM
Subject: Re: [Xplor-nih] Xeasy to xplor format
Hello Mehdi--
>
> I apologize for so many emails, I was wondering if there is any tcl script
> for conversion of 2D spectrum.
>
Please try process2dXeasyPeakTable, and do let me know if you have
problems.
best regards--
Charles
--
Charles Schwieters email: [email protected]
www: http://schwieters.org/cds
phone: (301) 402-4914 PGP key: http://schwieters.org/cds/pgp.txt
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