Center of Mass

Hi, I am running a LAMMPS program that creates a liquid droplet and accelerates it through a cloud of atoms. When the simulation runs, the unwrapped droplet ends up being very scattered in all three dimensions, with some of its atoms going through the box far more than others despite the force on all atoms being the same.

I am trying to correct for that so I can graph the distance from the center of mass for atoms in this simulation, but I am not sure how to do so.

It is difficult to make any recommendations without any “visual aides” about what is actually happening in your simulation.

If you have a stable droplet, the atoms in the droplet should all remain with the same image flags and stay in the same box.I can only imagine a “disintegration” like you describe when either the entire droplet evaporates, or plenty of atoms leave and re-enter.

If the droplet is in equilibrium with its vapour, it’s perfectly normal to see atoms spreading in the unwrapped coordinates. You can easily check that this is the case by visualising the wrapped coordinates, e.g. with Ovito.