We study the relevance of including information about rejected Monte-Carlo moves in path-sampling computations of free energies. For this purpose, we define webs as sets of paths linked by the path-sampling scheme and introduce an associated statistical ensemble. Within this web ensemble, we...

We introduce a path-sampling scheme that allows equilibrium state-ensemble averages to be computed by means of a biased distribution of non-equilibrium paths. This non-equilibrium method is applied to the case of the 38-atom Lennard-Jones atomic cluster, which has a double-funnel energy...