Monte Carlo simulations

It is obviously possible to run Metropolis Monte Carlo simulations with Asap, since all that is required is the energies of the atoms.

However, the performance is not necessarily good, since Asap will normally recalculate the energies of all atoms even if just one atom has moves. In many Monte Carlo simulations only one or a few atoms move in each step.

The data structures of Asap were designed - and the potentials were optimized - with molecular dynamics in mind, not Monte Carlo. However, a special version of the Effective Medium Theory (EMT) potential is available, called MonteCarloEMT which attempts to address that. It is used exactly like the normal EMT potential, but keeps track of which atoms have moved, and only recalculates what is necessary.

The performance is, however, not impressive, due to problems with the data structures in the neighbor list. It may improve in later versions of Asap, if the need arises.