[lammps-users] What's wrong in my input/data file?

This line is the problem:

pair_coeff 1 1 0.0 0.0 0.0

You are defining rho = 0.0 which blows up in the Buckingham formala
for exp(r/rho). If you are wanting to turn-off the interactions
for type 1-1 interactions, you should set A = 0, but not rho.


Hello List,

    I have a question about LAMMPS. When I started simulation with a single
polymer, I always used `boundary s s s' in order that monomers/atoms don't
pass the boundary. In the mean time I was using `fix nvt' simulation. I
wonder if this make sense or not.
   If these two commands can be used together ( while they seem to be
conflicting ), how does LAMMPS do nvt simulation when simulation box can
change size?


I don't know of any conflict between non-periodic boundaries
and NVT dynamics. The NVT fix does not need to know anything
about the system volume.