title: Lattice-switching Monte Carlo method for crystals of flexible molecules.
abstract: We discuss implementation of the lattice-switching Monte Carlo method (LSMC) as a binary sampling between two synchronized Markov chains exploring separated minima in the potential energy landscape. When expressed in this fashion, the generalization to more complex crystals is straightforward. We extend the LSMC method to a flexible model of linear alkanes, incorporating bond length and angle constraints. Within this model, we accurately locate a transition between two polymorphs of n-butane with increasing density, and suggest this as a benchmark problem for other free-energy methods.
authors.affiliation: Department of Physics and Centre for Scientific Computing, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom.
authors.forename: Sally
authors.initials: S
authors.lastname: Bridgwater
authors.affiliation: Department of Physics and Centre for Scientific Computing, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom.
authors.forename: David
authors.initials: D
authors.lastname: Quigley