XPLOR users;
When I ran the file "anneal.inp" to perform "simulated annealing" on the
peptide I am working on I got errors right after the statement
"NOE>set echo=false end." The errors are shown below in the anneal output file.
NOE> nres=3000 {*Estimate greater than the actual number of NOEs.
*}
NOE: allocating space for 3000 restraints.
NOE> class all
NOE>{====>}
NOE> @SAP_NOE.tbl {*Read NOE distance ranges.*}
ASSFIL: file SAP_NOE.tbl opened.
NOE>set echo=false end
%NOESET-ERR: error in selection - no atoms spec.
%NOE-ERR: problem at 13 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
%NOE-ERR: problem at 20 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
%NOE-ERR: problem at 21 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
%NOE-ERR: problem at 23 -999.000 -999.000 -999.000 -999.000
%NOESET-ERR: error in selection - no atoms spec.
%NOE-ERR: problem at 41 -999.000 -999.000 -999.000 -999.000
NOE>set wrnlev=5 end
NOE>
NOE> {*Read NOE distance ranges.*}
NOE>end
X-PLOR>
Does anyone know what is wrong, and what I need to change, and in what file?
Thanks;
Thao yang
(Thao Yang, Ph.D.
Associate Professor, Biochemistry
Chem. Dept., UWEC
e-mail: yangt at uwec.edu<mailto:yangt at uwec.edu>
phone: 715 836-4190)
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