I use “p f f” boundary condition in my simulation. One should
expect to get an error message if an atom moves out of non-periodic
dimension. However, in my case I don’t get an error even though
some atomic coordinates are out side the non-periodic dimension.
Since the fluid consists of polymer molecules, it is puzzling that
even though some atoms are way outside the box, there are no bond breaks occur.
Any comments will be of great help!