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We introduce an approach for the accurate calculation of thermal propertiesof classical nanoclusters. Based on a recently developed enhanced samplingtechnique, replica exchange metadynamics, the method yields the true freeenergy of each relevant cluster structure, directly sampling its basin andmeasuring its occupancy in full equilibrium. All entropy sources, whethervibrational, rotational anharmonic and especially configurational -- the latteroften forgotten in many cluster studies -- are automatically included. For thepresent demonstration we choose the water nonamer (H2O)9, an extremely simplecluster which nonetheless displays a sufficient complexity and interestingphysics in its relevant structure spectrum. Within a standard TIP4P potentialdescription of water, we find that the nonamer second relevant structurepossesses a higher configurational entropy than the first, so that the two freeenergies surprisingly cross for increasing temperature.

Finite temperature properties of clusters by replica exchange metadynamics: the water nonamer