About periodic boundary conditon in lammps data file‏

Dear Lammps user

I’m confusing a problem about periodic boundary condition (PBC) in lammps data file when the atom has bonds.
For example, I have this unit solid structure, each atom is connected with 4 bonds:





Now i want to simulate this structure with PBC.

In my data file:


atomid atomtype charge x y z

Bonds section

Sine it’s PBC, in Bonds Section, should I also include a bond between A1-A4, B1-B4, C1-C4, D1-D4, A1-D1, A2-D2, A3-D3, A4-D3 ?



Yes. Bonds (and angular bonded interactions) can span periodic
boundaries. LAMMPS is smart enough to bond an atom to the closest
periodic image of its partner. (Some other very popular MD codes are
not. Grumble.)
Neighborlist magic.
This should work.