VMD-L Mailing List

From: OZGE ENGIN (OZENGIN_at_KU.EDU.TR)
Date: Sun Feb 10 2008 - 04:13:03 CST

Hi Rui,

I tried to do what you suggested to me. However, I could not update the frame for secondary structure calculation. Consequently, I had the same secondary structure assignment of the first frame for other frames.
I attach the code below. Could you look at it, please?

Thank you very much!!!
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set sel [atomselect top "protein and name CA"]
set n [molinfo top get numframes]
set filename "s_s.txt"
set fileID [open /home/ozengin/remd_vacuum_26/$filename w]
for { set i 0 } { $i < $n } { incr i } {
$sel frame $i
set secstruct [$sel get structure]
puts $fileID "$secstruct"
$sel update
}
close $fileID
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Ozge Engin
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Computational Science & Engineering
Koc University