setting boundary conditions inside the simulation box

Dear all

imagine a simulation box inside it, there is cube.
the whole simulation box (in an outside of the cube) is filled by atoms interact customarily.
is it possible to define the periodic boundary conditions for atoms inside the cube?

best,
Fahim

Dear all

imagine a simulation box inside it, there is cube.
the whole simulation box (in an outside of the cube) is filled by atoms
interact customarily.
is it possible to define the periodic boundary conditions for atoms inside
the cube?

no. it doesn't really make much sense.
what kind of a scenario would that represent?

the only time where i've seen a setup like this
was to embed a plane wave basis QM calculation
inside a classical force field MD. however, here
the QM system still was treated like an isolated
cluster and the coupling of the two required to
"undo" the periodic interactions of the small
system to be able to combine it with the large.

axel.