The kth nearest neighbor method for estimation of entropy changes from molecular ensembles
Federico Fogolari,
Roberto Borelli,
Agostino Dovier
et al.
Abstract:All processes involving molecular systems entail a balance between associated enthalpic and entropic changes. Molecular dynamics simulations of the end‐points of a process provide in a straightforward way the enthalpy as an ensemble average. Obtaining absolute entropies is still an open problem and most commonly pathway methods are used to obtain free energy changes and thereafter entropy changes. The kth nearest neighbor (kNN) method has been first proposed as a general method for entropy estimation in the ma… Show more
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