Hi,
I am running simulated annealing to refine a protein structure. I am
generating 40 conformations. However, in some of the runs, few of
these conformation files are empty, that is no coordinates are
written. When I checked the output file, the failure in renaming the
files appears. Following snippet of the output shows the error.
(rename: failed to rename gen_xxxx_hssp.pdb;2 to gen_xxxx_hssp.pdb;
1.). What might be causing this renaming error ? Any advice as how to
solve it.
I am quite new to XPLOR and my apologies if there is something really
basic that I am overlooking.
Thank you.
-Pooja
X-PLOR> remarks energies: $ener, $bond, $angl, $impr, $vdw, $noe,
$cdih
X-PLOR> remarks
===============================================================
X-PLOR> remarks bonds,angles,impropers,noe,cdih
X-PLOR> remarks rms-d: $rms_bonds,$rms_angles,$rms_impropers,
$rms_noe,$rms_cdih
X-PLOR> remarks
===============================================================
X-PLOR> remarks noe, cdih
X-PLOR> remarks violations.: $violations_noe, $violations_cdih
X-PLOR> remarks
===============================================================
X-PLOR>
X-PLOR>{====>} {*Name(s) of the family of
final structures.*}
X-PLOR>evaluate ($file="gen_xxxx")
EVALUATE: symbol $FILE set to "gen_xxxx" (string)
X-PLOR>evaluate ($filename=$file - ".pdb" + "_hssp.pdb")
EVALUATE: symbol $FILENAME set to "gen_xxxx_hssp.pdb" (string)
X-PLOR> write coordinates output =$filename end
frename: failed to rename gen_xxxx_hssp.pdb;2 to gen_xxxx_hssp.pdb;1.
No such file or directory
frename: failed to rename gen_xxxx_hssp.pdb;1 to
gen_xxxx_hssp.test.pdb_7.
No such file or directory
ASSFIL: file gen_xxxx_hssp.pdb opened.
X-PLOR>
X-PLOR>end loop main
X-PLOR>while ($count < $end_count ) loop main
NEXTCD: condition evaluated as true
X-PLOR>
X-PLOR> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 22.0000 (real)
X-PLOR>
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