I am curious about the meaning of the total energy in the first step.
If a system has two groups. I set two distances between these two groups of atoms, and both distances are “much larger” than the cut off radius of the potential function, which means there is no interaction between these two groups of atoms.
I guessed the total energy should be the same in the first step(I used ‘run 0’ command"), but the result is not. Why?