Floating atoms resulted from amorphization

_Khourshaei_Shar_Ali · July 31, 2018, 1:39pm

Dear LAMMPS users,

Hi,

I’ve converted my crystalline structure into amorphous one. Then, I tried to equilibrate it. But, during equilibration there exist a few floating atoms in my box which increase the simulation box size in one direction artificially high. Could you please comment on it ?

Thanks,

Rajesh · July 31, 2018, 1:45pm

Either delete the isolated atoms, if they dont affect your desired properties or equalibrate it slowly with no isolated atoms.

_Khourshaei_Shar_Ali · July 31, 2018, 1:57pm

Hi Rajesh,

I cannot delete them as the system wouldn’t be natural. I will give the second method a try.

Thanks,
Ali