Reweighting technique, potential energy

After an optimal weight factor Wmu(E, V) is obtained, a long production simulation is performed for data collection. We employ the reweighting techniques [8] for the results of the production run to calculate the isobaric-isothermal-ensemble averages. The probability distribution / npt(A, V T, V) of potential energy and volume in the isobaric-isothermal ensemble at the desired temperature T and pressure V is given by... 

Fig. 4.2. Time series of potential energy of the C-peptide system from the multi-canonical MD production run (a) and the average potential energy as a function of temperature (b). The latter was obtained from the trajectory of the multicanonical MD production run by the single-histogram reweighting techniques...

The above reweighting technique [136] is analogous to the histogram Monte Carlo approach [141-143], but instead of determining the configurational density of states from the canonical potential energy distribution, g, effectively a density of minima, is obtained from the occupation probability of the different basins of attraction. A similar approach has been used to calculate the density of minima as a function of the potential energy for a bulk liquid [144,145]. 

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