[lammps-users] PBC for polymer chain

Dear all,

I want to get the equilibrium configuration of a single polymer chain (infinite long) from an initial-guess one. I use the periodic boundary condition along the chain direction. However, I don’t know how to set up the bonds, angles and dihedrals between these atoms across the boundary. Did anyone encounter this problem before? Any suggestion is appreciated.



If atoms 10 and 11 are on opposite sides of a periodic box,
and there is a bond between them, you simply set the
bond up in the data file as between atoms 10 and 11. LAMMPS
figures out whether the bond straddles the periodic boundary
or not.