VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Jul 04 2006 - 22:37:09 CDT

Adrian,
  Yes, if you rename any atom, it is immediately renamed for all frames,
since the atom names are only stored once-per-molecule, not once-per-frame
currently. e.g.:
  set sel [atomselect top all]
  set oldnames [lsort -unique [$sel get name]]

  set casel [atomselect top "name CA"]
  $casel set name foo
  set newnames [lsort -unique [$sel get name]]
  puts "oldnames: $oldnames"
  puts "newnames: $newnames"
 
  John

On Tue, Jul 04, 2006 at 02:44:28PM +0800, Adrian Koh wrote:
> Hi,
>
> I have with me, an .xyz trajectory file containing two atom names "Pt"
> and "Frz", containing 250 frames. Would it be possible to rename a
> selected region of the molecule (for instance, sqrt(sqr(x)+sqr(y))>10)
> to another name say "Cu", at frame 1, which would then apply to all
> other frames?
>
> Thanks :).
>
>
> Best Regards,
> Adrian.
>
>
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