[gmx-users] (no subject)

[Marcin Wojdyr]

Hello,

I'd like to simulate nanoparticles of ZnS (sphalerite) and I'm not sure   
     how can I do it in Gromacs. I want to use Buckingham potential and   
          harmonic angle potential for Zn-S-Zn bonds.

Do I have to make a list of all Zn-S-Zn angles in particle?
(I think I could treat a whole nanoparticle with >10^3 atoms as one
 molecule and make a long lists of [atoms] and [angles]. But it's
 rather not elegant. Can I do it in a simpler way?)

MW

-- 
Marcin Wojdyr  |  http://www.unipress.waw.pl/~wojdyr