title: Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.
abstract: We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable of forcing the growth of ice nuclei in supercooled liquid water simulated using the TIP4P/2005 model using over-biassed umbrella sampling Monte Carlo simulations. However, even with such an order parameter, the dynamics of ice growth in deeply supercooled liquid water in all-atom models of water are shown to be very slow, and so the computation of free energy landscapes and nucleation rates remains extremely challenging.
authors.affiliation: Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, United Kingdom.
authors.forename: Aleks
authors.initials: A
authors.lastname: Reinhardt
authors.forename: Jonathan P K
authors.initials: JP
authors.lastname: Doye
authors.forename: Eva G
authors.initials: EG
authors.lastname: Noya
authors.forename: Carlos
authors.initials: C
authors.lastname: Vega