advanced_simulation/README.md

# 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).