MD input files from the paper "Dyes in liquid crystals: experimental and computational studies of a guest-host system based on a combined DFT and MD approach"

The MD input files provided here relate to the paper "Dyes in liquid crystals: experimental and computational studies of a guest-host system based on a combined DFT and MD approach" by Mark T. Sims, Laurence C. Abbott, Stephen J. Cowling, John W. Goodby and John N. Moore*, published in Chem. Eur. J. These md input files are embargoed during the period of EPSRC grant EP/M020584/1, which builds on work reported in this paper, and from which intellectual property may arise. Dataset created by a PhD student funded by EPSRC DTA support (EP/J500598/1). Embargoed.