Monte Carlo simulations Boltzmann constant

Here, Boltzmann s constant is set equal to 1. Regardless of whether a move is accepted or rejected, one unit of time (one Monte Carlo step) is considered to have passed. This probabilistic acceptance criterion is known as the Metropolis Monte Carlo algorithm. Although no connection exists between physically relevant time scales and Monte Carlo time steps, Monte Carlo simulations can estimate the relative time scales of protein folding versus simulation time, as well as the time needed to reach equilibrium at a given temperature. Keep in mind, however, that any time scale extracted from a Monte Carlo simulation depends on the move set used. Even so, useful information can be extracted from such a simulation, such as relative transition times for two different sequences. 

When simulating from the Boltzmann distribution, this should agree with the thermodynamic equilibrium value of in the NVT (constant mole munber, voliune, and temperature) ensemble as As oo. For more on Monte Carlo simulation, consult Frenkel Smit (2002). 

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