Generating proton-disordered ice configurations using orientational simulated annealing.

We examine an algorithm for the creation of proton-disordered ice cells based on a simulated-annealing (SA) scheme for molecular orientations. Application to defect-free ice Ih, a clathrate-hydrate structure, and a random polycrystalline ice Ih sample demonstrates the SA technique to be effective, attaining maximum HB connectivity using relatively short cooling simulations, thus serving as an alternative method for those cases in which the application of topology-based methods is inhibited. [ABSTRACT FROM AUTHOR]