Clusters of Coarse-Grained Water Molecules

Global optimization for molecular clusters can be significantly more difficult than for atomic clusters because of the coupling between orientational and translational degrees of freedom. A coarse-grained representation of the potential can reduce the complexity of this problem, while retaining the essential features of the intermolecular interactions. In this study, we use a basin-hopping algorithm to locate putative global minima for clusters of coarse-grained water molecules modeled using a monatomic water potential for cluster sizes 3 ≤ N ≤ 55. We characterize these structures and identify structural trends using ideas from graph theory. The agreement with atomistic results and experiment is rather patchy, which we attribute to the tetrahedral bias in the three-body potential that results in too few nearest neighbor contacts and premature emergence of bulk-like structure. In spite of this issue, the results offer further useful insight into the relationship between the structure of clusters and bulk phases, and the mathematical form of a widely used model potential.