From: John Stone (johns_at_ks.uiuc.edu)
Date: Tue Apr 04 2006 - 17:27:17 CDT

Hi,
  Replace the 'animate goto $frame' with 'molinfo top set frame $frame'..
Let me know if you still have any trouble.

  John Stone
  vmd_at_ks.uiuc.edu

On Tue, Apr 04, 2006 at 06:18:30PM -0400, dimka wrote:
> I accidentally deleted the box information file from NPT smulations, so I'm
> trying to recover the box dimentions from the trajectory with the following
> script....
>
> set num_steps [molinfo top get numframes]
> for {set frame 0} {$frame < $num_steps} {incr frame} {
> animate goto $frame
> puts "$frame [molinfo top get a] [molinfo top get b] [molinfo top get c]"
> }
>
>
> the simulations were NPT so each frame has a different cell dimentions, but
> when I run the script it gives me the same value for a, b, and c for each
> frame.
>
> When i do this manually everything works with no problems....
>
> >Main< (sim) 93 % animate goto 0
> >Main< (sim) 94 % puts " [molinfo top get a] [molinfo top get b] [molinfo
> top get c]"
> 48.911453 48.911453 66.878922
> >Main< (sim) 95 % animate goto 1
> >Main< (sim) 96 % puts "[molinfo top get a] [molinfo top get b] [molinfo top
> get c]"
> 48.854038 48.854038 66.800415
> >Main< (sim) 97 % animate goto 2
> >Main< (sim) 98 % puts "[molinfo top get a] [molinfo top get b] [molinfo top
> get c]"
> 48.772377 48.772377 66.688759

-- 
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