VMD-L Mailing List

From: M K (mahyar.karimi20_at_gmail.com)
Date: Mon Feb 02 2015 - 20:29:56 CST

Hi,

The best case, as Axel said, is to write a program yourself.
But, another simpler choice that is esp. useful for crystalline materials
is to use Vesta <http://jp-minerals.org/vesta/en/> software. It is user
friendly and you can easily make crystalline structures and export in
different formats.

On Tue, Feb 3, 2015 at 10:53 AM, Axel Kohlmeyer <akohlmey_at_gmail.com> wrote:

> On Mon, Feb 2, 2015 at 6:04 PM, JAVAD NOROOZI
> <noroozijavad_at_remove_yahoo.com> wrote:
> > Hi,
> > Does any one know where i can get a unit cell pdb of copper and other
> > inorganics?
> >
> > I want to build a copper nanoparticle.
>
> you should spend a little time teaching you basics of crystal
> structures and lattices (and space groups, if you are ambitious). then
> do a bit of googling. you will quickly find that copper crystallizes
> in an fcc lattice and from there on the rest should be
> straightforward. just write a small program that generates a
> sufficiently large number of lattice positions and then compare those
> against the shape of your nanoparticle and write out the coordinates
> of atoms that are inside and skip those that are outside. you may find
> scripts/programs to do that for you as well, if you look in the right
> places. but this is so simple and sufficiently educational, that i
> would recommend writing the program yourself.
>
> axel.
>
> >
> >
>
>
>
> --
> Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0
> College of Science & Technology, Temple University, Philadelphia PA, USA
> International Centre for Theoretical Physics, Trieste. Italy.
>
>