Physical Sciences and Mathematics Commons^™

The Construction Of A Viscinal Ice Slab For Molecular Dynamics Simulations, Alicia Burns

Summer Research

An ice-vapor viscinal surface that satisfies Pauling's ice rules within the periodic boundary conditions was constructed for use in molecular dynamics (MD) simulations. An existing code, created by Buch et al., which produces flat ice slabs in MD, was used as the platform from which new code was written. Computational methods within Python were used to apply a viscinal shift to the existing coordinates, identify the donor and acceptor defects, propagate these defects through the ice crystal, and produce new coordinates for the residues. The result of this process was the creation of a viscinal ice slab that can be …