VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Thu Dec 01 2005 - 15:05:17 CST

Marcela,
  You can simply re-run your script as many times as you like.
If you're loading different molecules, you'll just want to use
"top" to refer to the most recently loaded molecule rather than
hard coding the molecule IDs. That's probably the main thing that's
giving your script trouble. You can save the molID of each molecule
as you load it rather than hard coding the numbers in your script.
It's the "0" and "1" for the molIDs that are forcing you to restart
in order for your script to work...

  John Stone
  vmd_at_ks.uiuc.edu

On Tue, Nov 29, 2005 at 05:15:26PM -0500, Marcela Madrid wrote:
> hi, I am using the following script to superpose two molecules:
>
> set sel1 [atomselect 0 "name P O4 C5 C8 O18"]
> set sel2 [atomselect 1 "name P O5' C5' C4' O3' and residue 7"]
> set transformation_matrix [measure fit $sel1 $sel2]
> set move_sel [atomselect 0 "all"]
> $move_sel move $transformation_matrix
>
> I am wondering if there is a way to erase this superposition from the
> memory and try another one afterwards, like starting from the beginning
> but without having to quit VMD and start over. I think there is but I do
> not remember the script. Thank you very much, Marcela 

-- 
NIH Resource for Macromolecular Modeling and Bioinformatics
Beckman Institute for Advanced Science and Technology
University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
Email: johns_at_ks.uiuc.edu                 Phone: 217-244-3349
  WWW: http://www.ks.uiuc.edu/~johns/      Fax: 217-244-6078