[lammps-users] Regarding periodic box

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1

Dear all,

I am simulating a system that contains polymers and beads with two atom types. Polymer is made up of one atom-type, and the beads are of another atom type. All the atom types have interaction modeled by pair style LJ; the polymer has only repulsive LJ. The system has a concentration of phi=0.2, and it is a periodic simulation. The polymer behaves like SAW (self-avoiding walk) polymer and expands and interacts with the polymer in the periodic image.

Is this simulation wrong? If I had to calculate the number of beads bound on the polymer over time, would it give inaccurate results?

Thanks,
Rakesh K.

2

Nothing about your description seems wrong. The number of beads in the polymer will not change due to the fact that it is interacting with itself across a periodic boundary. An interesting variation on this is if the polymer backbone is connected to itself across a periodic boundary. This might seem like a cyclic polymer, but it is actually a polymer of infinite length with somewhat unphysical long-range translational order. This might be an acceptable condition for certain purposes.