VMD-L Mailing List

From: Justin Gullingsrud (justin_at_ks.uiuc.edu)
Date: Wed Apr 30 2003 - 17:56:32 CDT

Thomas,

Thanks for letting us know about this problem. We've found and corrected
the problem that was leading to your out of memory condition.

I might also suggest:

> proc rmsd_resid { frame } {
>
> global time_betw_frame selection rmsd_selec fid20 reference1 num_resid
>
> # the selection and frame used for fitting
> set compare1 [atomselect top $selection frame $frame]

Since compare1 is always the same selection, just with a different frame
it will be much faster to create compare1 only once, then call

  $compare1 frame $frame

to set the frame. This will also make it unnecessary to delete the selection
below.

>
> # compute the transformation
> set trans_mat1 [measure fit $compare1 $reference1]
>
> $compare1 delete
> unset compare1

Cheers,
Justin 

-- 
  Justin Gullingsrud        3111 Beckman Institute        217-244-8946
  I been dropping the new science, and I be kicking the new knowledge,
  and I'm seeing to a degree that you can't get in college.  -- b.boys