Abstract

We investigate the structural predictions obtained using new force fields for rigid water models proposed recently (Nicolini et al., 2013) for (H2O)n clusters. These new force fields are characterized by dispersion damping functions. The putative global minima of these new models up to n<21 are obtained using basin-hopping global optimization technique and compared with previous results for the TIP4P potential and with ab initio calculations. The new models often give different morphologies, and generally exhibit fewer hydrogen bonds, and will require reparameterization if they are to be used for clusters.

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