Removing periodic boundary conditions about celllistmap.jl

[edwinb-ai]

I see, you are right, I have now implemented periodic boundary conditions and it works as expected.

Maybe I had the wrong impression of having to specify a unit cell in the neighborlist function, as per the documentation, but I understand now that this is not enforced by the cells themsleves, it is a matter of how the coordinates are propagated.

Thanks for the clarification.

[lmiq]

But does the system has periodic boundary conditions or not? CellListMap does not modify the original coordinates provided, so if you propagate your coordinates in you simulation without wrapping them manually, they will "appear" as not having periodic boundary conditions and the MSD will be the one expected. This is what one normally expects: the system does have PBCs, but the coordinates can be saved without wrapping, thus facilitating the computation of these quantities. Is this the case?