VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Oct 12 2009 - 08:35:22 CDT

On Mon, 2009-10-12 at 12:06 +0100, Nuno Sousa Cerqueira wrote:
> Is it possible to load a structure that is located in a variable.
> For example:
>
> set xyz " H 0 0 1 \n
> H 1 0 0 \n
> O 1 0 0 "

not like this, but you could use/adjust the following code:

set mol [mol new atoms 3]
animate dup $mol
set sel [atomselect $mol all]
$sel set {name x y z} [list {H 0 0 1} {H 0 1 0} {O 1 0 0}]

if you need something more sophisticated, i.e. a 'perfect' emulation
of loading a structure from an .xyz file, this could be done within
the topotool plugin frame work. as time permits, i am currently working
on something very similar that would be needed for one of our group
projects and extending this would be straightforward, but don't hold
your breath yet.

cheers,
   axel.

>
>
> Regards, Nuno 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com 
Institute for Computational Molecular Science
College of Science and Technology
Temple University, Philadelphia PA, USA.