EXEDOS method

Fig. 27. Mean force-extension profiles for 15-mer alanine obtained using SMD and EXEDOS methods (from Rathore et al. [32])...

The EXEDOS method that we use combines an expanded ensemble formalism with a density-of-states [9,10] scheme for the determination of the potential of mean force. In the expanded ensemble method, besides the canonical variables (number of mesogens N, volume V, and temperature T) the state of the system is also labelled by the value of C coordinate we consider M intervals of width S of the reaction coordinate, then the system is said to be in state m ii m - 1 < /5 < m. For suflSciently narrow intervals, we can associate the midpoint Cm = (m — 1/2)5 as the representative value. 

Once more, the EXEDOS method can be applied to find the potential of mean force AF(s) as a function of the separation of the two spheres. For convenience, we define the reaction coordinate s as the separation between the spheres surfaces... 

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