| # Advanced simulation tutorial — input files | |
| This directory contains the input files used by `advanced_simulation_tutorial.ipynb`. | |
| ## Files | |
| ### `nacl_equil.xyz` | |
| Pre-equilibrated cubic box of 106 water molecules and one NaCl ion pair (320 atoms, | |
| box length ≈ 14.7 Å). Atoms are ordered as consecutive OHH triplets for each water | |
| molecule, followed by Na and Cl. | |
| ### `experimental_rdf_oo_water_skinner2013.csv` | |
| Experimental O–O radial distribution function of liquid water at 295.1 K, measured | |
| by high-energy X-ray scattering. | |
| Columns: `r_angstrom`, `g_oo`, `g_oo_error` | |
| **Source:** Skinner, L.B. & Benmore, C.J. et al. *Benchmark oxygen-oxygen | |
| pair-distribution function of ambient water from x-ray diffraction measurements with | |
| a wide Q-range.* J. Chem. Phys. **138**, 074506 (2013). | |