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).