VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Mon Feb 02 2015 - 17:53:34 CST

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.