Hello, lammps-users,
is it possible to calculate the total energy of one-isolated atom in a big box? If so, how to do it?
Best,
Choljun
Do you mean your simulation is one atom in a big box?
If so, what does it interact with to have an energy?
If it interacts with periodic images of itself (e.g. via
long-range Coulombics), then you can use PPPM,
but your system is ill-formed since its net charge is non-zero.
Steve