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ZaynerTech

Calculate Per Residue RMSD in VMD

Jan 17th, 2013
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  1. # Structures should have the molid 1 and 2 or change that line of code
  2. #
  3. # Calculate RMSD for each residue between two structures
  4. #
  5. # For VMD
  6. # source perresiduermsd
  7. # set stuff [[atomselect top "protein and alpha"] get resid]
  8. # rmsd_res $stuff
  9. #
  10.  
  11. proc rmsd_res {res} {
  12.  
  13.    
  14.  
  15.     foreach r $res {
  16.             #puts $r
  17.         set ref [atomselect 1 "protein and resid $r and noh"]
  18.         set comp [atomselect 2 "protein and resid $r and noh"]
  19.            # puts "Booyah"
  20.         set poop [measure rmsd $comp $ref]
  21.             puts $poop
  22.             $comp delete
  23.         $ref delete
  24.     }
  25.    
  26.    
  27.  
  28. }
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