Files are subdivided into 2 categories 
Category1:
Amino acid (labelled ARG, LYS, and ASP for the three amino acid studied) on four variations of titania: Neutral Non-Hydroxylated (NNH), Neutral Hydroxylated (NH), Negative Non-Hydroxylated (NeNH),and Negative Hydroxylated (NeH). Each of the 3 amino acids are tested on all 4 titatina interfaces,so the files are labelled AMINOACID_surface.dat (plumed file) and AMINOACID_surface.HILLS (hills file from which free energy profiles can be calculated). pdb files for all four amino acids are provided.
Category2:
Peptide (labelled 6mer and 12mer) on two titatnia surfaces: NeNH, and NH. Files are labelled peptide_surface.dat (plumed file) and peptide_surface.HILLS (hills file to calculate free energy profiles and surfaces). pdb files for both peptides are provided.
All graphs in the manuscript can be reproduced using the HILLS file provided. Please contact the authors for configuration files, if required.