[gmx-users] (no subject)

Marcin Wojdyr wojdyr at unipress.waw.pl
Mon Nov 29 03:00:46 CET 2004


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?)


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

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