Parallel Tempering

Figure 7: Configurational swaps in a parallel tempering simulation. Each line represents a continuously evolving Markov chain; vertical axis is temperature in kcal/mol (0.592 kcal/mol corresponds to 300K).

Figure 7 shows a visualization of the configurational swaps occuring during a parallel tempering run. 8 replicas at temperatures ranging from $300 K$ to $375 K$, each containing 64 TIP5P water molecules, were run to generate all results seen here. Figure 8 shows another useful metric, the acceptance ratio of each swap move between adjacent replicas.

Figure 8: Acceptance ratios of each swap move. Each swap is indicated by the inverse temperatures between which configurational swaps are considered.