The files contain snapshots for different water molecular dynamics trajectories, as follows:
Rescaled-Snapshot.tgz - Snapshot used for rescaling the O-H bond lengths of water molecules, being the 11th step the non-rescaled one, 1 to 10 with lower O-H bond lengths,  and 12 to 21 with longer O-H bond lengths. Cubic box of side 9.8667 Angstroms.
SPCE-FH.tgz - 20 snapshots collected from a classical molecular dynamics with 64 water molecules, using the SPCE-FH force field. Simulation at 300 K with a cubic box with a side of 12.415 Angstroms.
Simulation at 300 K with a cubic box with a side of 12.415 Angstroms.
TIP4P.tgz - 20 snapshots collected from a classical molecular dynamics with 64 water molecules, using the TIP4P force field. Simulation at 300 K with a cubic box with a side of 12.415 Angstroms.
water_rvv10_cls_300K.tgz - 20 snapshots collected from an ab initio molecular dynamics with 32 water molecules using the rVV10 exchange-correlation functional at 300 K with a cubic box with a side of 9.8149 Angstroms.
water_rvv10_nqe_300K.tgz - 20 snapshots collected from an quantum nuclei ab initio molecular dynamics with 32 water molecules using the rVV10 exchange-correlation functional at 300 K with a cubic box with a side of 9.8149 Angstroms. There are six beads for the nqe, each on a separate xyz file.