VMD-L Mailing List

From: Sale, Kenneth L (klsale_at_sandia.gov)
Date: Mon Jul 18 2005 - 14:48:01 CDT

I am trying to overlay each frame of a trajectory onto another structure using the move command in a loop over the trajectory. However, the only frame that moves is the very last frame of the trajectory. My script is:

proc fit2mols_traj { refid reftext selid seltext } {
  set ref [atomselect $refid $reftext]
  set sel [atomselect $selid $seltext]
  set movesel [atomselect $selid all]

  set outfile [open rmsd.dat w];
  set nf [molinfo $selid get numframes]

# atom move and rmsd calculation loop
  for {set i 1 } {$i < $nf } { incr i } {
      set sel [atomselect $selid $seltext frame $i]
      $movesel move [measure fit $sel $ref]
      puts $outfile "[measure rmsd $sel $ref]"
  }
  close $outfile
}

Is there some way to overlay each frame onto a common structure?

Thanks,

Ken