DOI files legend
- H2O25barcode.py : Python code for the analysis of the EPSR .ato file produced for pure water at 25 kbar
- H2O4kbarcode.py : Python code for the analysis of the EPSR .ato file produced for pure water at 4 kbar
- TMAO25barcode.py : Python code for the analysis of the EPSR .ato file produced for aqueous TMAO at 25 bar
- TMAO4kbarcode.py : Python code for the analysis of the EPSR .ato file produced for aqueous TMAO at 4 kbar
- TMAO4kbarV3code.py : Python code for the analysis of the EPSR .ato file produced for aqueous TMAO at 4 kbar using high pressure TMAO forcefield produced by Holzl et al
- Aqueous TMAO RDFs.xlsx : Key radial distribution functions produced by EPSR data for 5 datasets
- Scattering data.xlsx: Raw scattering data and simulated scattering data produced by EPSR for 5 datasets. Each data vertically shifted by 1 for clarity.
- Hydrogen bonding.xlsx: Distribution of hydrogen bond interaction energies for pairs of molecules normalised to total number of data points.