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S.P. Skinner | 8 Mar 2012 14:10
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docking with multiple restraints

Dear All,

I am attempting to dock two proteins using restraints derived from 9 
spin labels, but when I run my script I get the error message:

NOE>   class CL20
 %NOESET-ERR: exceeded NOECMX parameter --> recompile program
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 BOMLEV=    0 reached.  Program execution will be terminated.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Subroutine DIE called . Terminating

I am somewhat uncomfortable amending parameters and recompiling in 
respect of manual changes, since I am not familiar with the software 
architecture.

Is there a limit to the number of restraints that can be contained 
within the NOE classes?  I am using the fortran implementation of 
xplor-nih, not pyXplor.

Any ideas on how to solve this problem?

Many Thanks and Kind Regards

Simon Skinner

--

-- 
Drs. Simon P Skinner
Protein Chemistry Group
Leiden Institute of Chemistry, Universiteit Leiden
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Charles Schwieters | 8 Mar 2012 16:13

Re: docking with multiple restraints


Hello Simon--

>
> I am attempting to dock two proteins using restraints derived from 9
> spin labels, but when I run my script I get the error message:
>
> NOE>   class CL20
>  %NOESET-ERR: exceeded NOECMX parameter --> recompile program
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  BOMLEV=    0 reached.  Program execution will be terminated.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Subroutine DIE called . Terminating

This occurs because you are attempting to use more than 20 ``classes''
within the NOE statement. Perhaps you could consolidate your classes
into fewer than 20. There is no limit on the number of restraints. Of
course, there is also no such limit when using the Python interface,
and that's the best suggestion.

If you really need the old XPLOR interface for some reason, this issue
could be fixed by increasing the NOECMX parameter in source/noe.fcm,
or by removing the parameter altogether- but that is more work which
probably isn't justified due to the existance of the superior term in
the Python interface.

best regards--
Charles

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