constrained Monte Carlo simulation

[baizq]

Hi All,

I just went through the tutorial of AKMC simulation of Pt diffusion on Pt surface. Is there a way to constrain the final configuration (may not be lowest energy or most stable ) so that we can see the path for the system to evolve from initial to final configurations, just as what the so called constrained MC does.

For example, for the Pt diffusion on Pt surface case, the results of example just have a few paths of diffusion across the surface. Is there anyway to force the Pt to penetrate the surface into Pt slab (by constrain the final configuration to be Pt inside Pt slab)?

Thanks in advance.

baizq

[Julian Schneider]

Currently, this is not possible in AKMC. There is no way to influence which path the system can take.
One may think of adding a bias potential for example, which pushes the atom inside the surface, but such things might be possible from the next ATK-release at earliest.