XYZ - Water clusters

The water cluster geometries were generated from a large molecular dynamics simulation of bulk water at standard temperature and pressure by including all water molecules within spheres of varying radii.

water_clusters_a_001_to_050.tar.gz (8.5 MB)
water_clusters_b_005_to_100.tar.gz (30 MB)
water_clusters_c_010_to_250.tar.gz (254 MB)

Molecular dynamics simulation details

Bulk water simulation of 266667 SPC water molecules in a standard cubic PBC simulation box with a side length of 20 nm, which corresponds to a density of 1 g/cm3. The velocity Verlet integrator with a timestep of 1.5 fs was used. A molecular based spherical cutoff of 0.9 nm was employed. The temperature was kept at an average of 300 K using the Berendsen thermostat.


The molecular dynamics simulation of bulk water was performed by Daniel Spångberg at Uppsala University, Department of Materials Chemistry.