VMD-L Mailing List

From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Jan 18 2013 - 04:27:40 CST

silver is FCC, right?

how come you have six atoms in the conventional cell then?
shouldn't there be just four (one in the corner and three on the sides)?

axel.

On Thu, Jan 17, 2013 at 11:19 PM, hamid mosaddeghi
<hamid592004m_at_yahoo.com> wrote:
> Dear VMD users
>
> I need to add new material to inorganic builder.
>
> but I have problem with define cutoff and Basis vetors.
>
> for exmaple I want to add silver to it. I prepare proper *.pdb and *.top
> file for it.
>
> my pdb of unit cell is:
>
> -------------------------------------------------------------------------------------------
> ATOM 1 AG1 AG X 1 0.000 0.000 0.000 1.00 0.00 UC1
> AG 0
> ATOM 2 AG2 AG X 1 1.444 2.502 0.000 1.00 0.00 UC1
> AG 0
> ATOM 3 AG3 AG X 1 0.000 1.668 2.359 1.00 0.00 UC1
> AG 0
> ATOM 4 AG4 AG X 1 1.444 4.170 2.359 1.00 0.00 UC1
> AG 0
> ATOM 5 AG5 AG X 1 1.444 0.834 4.718 1.00 0.00 UC1
> AG 0
> ATOM 6 AG6 AG X 1 0.000 3.336 4.718 1.00 0.00 UC1
> AG 0
> END
> -----------------------------------------------------------------------------------------------
>
> for this pdb file how define proper Basis vetors and Cutoff?
>
> thnaks for attention
>
> Hamid Mosaddeghi
>
> Phd Student Of Physical Chemistry 

-- 
Dr. Axel Kohlmeyer  akohlmey_at_gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.