I have a situation where I am trying to maximize the distance between some point particles. For example, I have a periodic simulation box that is 100 Å$^3$, and I am putting in 361 particles. Ideally, the radial distribution function will be zero up until a particular r, at which point it should jump to some particular value.
I'm having trouble actually implementing this. My first step (I'm doing this in LAMMPS) was to randomly place particles with +1 charge in a box and then apply energy minimization. Unfortunately, this energy minimization only achieves a local minima and the result is horrible. My next attempt was to use an NVT ensemble to slowly drain energy from the particles as they move, and what I've found is that the slower I drain energy, the better the result is. The problem is that this takes forever to get a good result.
There's got to be a better way to go about this. Any ideas?