American Institute of Physics, The Journal of Chemical Physics, 5(114), p. 2079
DOI: 10.1063/1.1330216
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We propose an approach for summarizing the output of long simulations of complex systems, a#ording a rapid overview and interpretation. First, multidimensional scaling techniques are used in conjunction with dimension reduction methods to obtain a low-dimensional representation of the configuration space explored by the system. A nonparametric estimate of the density of states in this subspace is then obtained using kernel methods. The free energy surface is calculated from that density, and the configurations produced in the simulation are then clustered according to the topography of that surface, such that all configurations belonging to one local free energy minimum form one class.