[ccp4bb]: Problem reading .param file in CNS

[Peng Xie]

Dear all,

 

I have this problem that seems to occur randomly in CNS for refinement with small molecule ligand. In the generate_easy.inp, it shows an error message when the script first reads the .param file. It seems to me that the script is trying to execute the command by the first row of the file "BOND C_1  C_2     1000.0  1.391 ! Nobs =    1", of course none of the words could be a executable command in the cns, so the program just stopped here. So I thought the problem is with the first several lines in the file, but some other param files that have exactly the same header sometimes do not give me this problem. And if I substitute the failing file header with the working one (although they look exactly the same to me except for the REMARK contents), it sometimes can work just fine. It is really annoying and I am wondering if anyone here can give me some insights in this. A typical header looks like this:

 

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Remarks /var/tmp/xdict_1210.par
Remarks Created by XPLO2D V. 050802/3.3.2 at Wed Aug 2 01:05:41 2006 for A. Nonymous
Remarks Auto-generated by XPLO2D from file /var/tmp/xdict_1210.pdb
Remarks Parameters for residue type DW7

 set echo=false end

 { Note: edit if necessary }
 BOND C_1  C_2    1000.0  1.391 ! Nobs =    1
 BOND C_1  C_3    1000.0  1.397 ! Nobs =    1
 BOND C_1  C_30   1000.0  1.391 ! Nobs =    1
 BOND C_2  C_6     1000.0  1.398 ! Nobs =    1
 BOND C_2  C_33   1000.0  1.398 ! Nobs =    1
.........

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Thank you very much!

 

Best,

 

Peng