Research data supporting "First-Principles Simulation of Anharmonic and Anisotropic Vibrations of Glycinate on Copper"

Output files (*.castep and *.md formats) from molecular dynamics simulations of glycinate on a Cu{110} surface (and in the gas-phase). Also included are three computer codes used to analyse the raw data: Calypso calculates thermal elliposids; Caliope computes vibrational densities of states; and Capella generates local-mode spectra. Instructions for use and example input files are provided, as too are the output files from these codes when applied to the CASTEP outputs supplied in this dataset. Please also refer to the Readme file for more information.