VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Tue Dec 08 2009 - 16:32:01 CST

On Tue, 2009-12-08 at 20:07 +0100, Olaf Lenz wrote:

hi olaf,

> cleanly is to actually replicate the structure in the required directions.
> I think a script that does this would be a useful extension to the
> pbctools, so if you have problems doing this, I might be willing to put
> some work into this tomorrow.

before investing much effort, try if using
::TopoTools::replicatemol does the trick for this.
arguments are "molid nx ny nz", i.e. top 2 2 2
will replicate the molecule twice in each direction.

let me know if there are some easy to fix issues
or you'd like a different API.

if it works, i might be worth thinking to have
it interfaces from the pbc frontend command. i don't
have it currently not in the topo frontend (which
resembles your pbc frontend a lot ;) ), because it is
a bit of an odd fit to the rest of the stuff in there.

cheers,
    axel.

> Olaf
> 

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