VMD-L Mailing List

From: John Stone (johns_at_ks.uiuc.edu)
Date: Fri Nov 02 2007 - 14:22:26 CDT

Hi,
  There's not presently a molecule cloning feature, but this is something
I could definitely see being useful. For now my only suggestion is to do
what you're already doing, but write to a memory-based filesystem (e.g. tmpfs)
rather than a real disk. I'll see if I can find time to add cloning soon.
I'll be out of town at conferences for much of the next two weeks, so I know
I won't get to it until after returning...
 
Cheers,
  John Stone
  vmd_at_ks.uiuc.edu

On Thu, Nov 01, 2007 at 02:46:44PM -0400, dimka wrote:
> Hi is there a way to clone a loaded molecule?
>
> for example, I have a molecule 0 loaded. I'm looking for a way
> (through tcl) where same molecule will be cloned and loaded as
> molecule N.
>
> right now in my script, I'm applying a series of transformations to a
> molecule and saving the final coordinates if they fit certain
> criteria. I'm re-reading the initial coordinates at each step, but I
> would like to avoid this step and just revert to the original
> coordinates.
>
> So i was thinking about reading the original coordinates into say
> molecule 0, and cloning this molecule to which the transformations
> will be applied. the number of steps will be somewhere between
> 10k-100k so i'd like to avoid reading form HD as much as possible.
>
> dima 

-- 
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