Use of the histogram and jump-walking methods for overcoming slow barrier crossing behavior in Monte Carlo simulations: Applications to the phase transitions in the (Ar)13 and (H2O)8 clusters.

The histogram and jump-walking algorithms are combined to deal efficiently with the problem of slow barrier crossing in Monte Carlo simulations. The utility of the histogram/jump-walking scheme is illustrated by application to the (Ar)13 and (H2O)8 clusters in their ‘‘phase transition’’ regions. Slow barrier crossing behavior is particularly acute for (H2O)8 as modeled by the TIP3P potential. Even in this case, the histogram/jump-walking algorithm proves to be quite successful at attaining equilibrium. [ABSTRACT FROM AUTHOR]