Journal of Chemical Physics

Just published

DOI: 10.1063/5.0152343

Forward flux sampling is a widely used enhanced sampling technique within the crystallisation community. However, there are a variety of user-defined parameters which are not always intuitive to select. In this work, a collaboration with Gareth Tribello, we investigate the location of the liquid basin and the impact of clusters which are not the largest cluster on the output of forward flux calculations. We find that the location of the liquid basin is important in ensuring that the effective flux through subsequent interfaces (and therefore the total nucleation rate) is important, and that the merging of clusters can also have a large impact on the computed fluxes. This paper has been selected as an editors pick in the special issue on nucleation! Have a look at the paper online or grab a pdf here.