Dear all,
Suppose I define an orthogonal simulation box with random distribution of
atoms inside. Can i apply pbc on one side of the simulation box? It seems
to me that to apply pbc, we need exactly the same configuration of atoms
on both sides.
Thank you,
Likun
Hi Likun
Can i apply pbc on one side of the simulation box?
No you can’t and that don’t make sense. Let say your box is defined from 0 to 20 along the X direction. If you apply PBC along the X axis they are applied at both positions 0 and 20, i.e. two sides.
It seems to me that to apply pbc, we need exactly the same configuration of atoms on both sides.
again no.
You want a non-periodic pbc?
Can you post a cartoon or figure that shows what you mean?