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 <charles at schwieters.org> To: Mehdi Talebzadeh Farooji <mahditzf at yahoo.com> Cc: "xplor-nih at nmr.cit.nih.gov" <xplor-nih at nmr.cit.nih.gov> 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:? Charles at Schwieters.org ? ? ? ? ? ? ? ? ? ? ? www:? ? http://schwieters.org/cds phone: (301) 402-4914? PGP key: http://schwieters.org/cds/pgp.txt -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20120319/9d285401/attachment.html
