Water PBE400 dataset

The water PBE400 dataset contains ab initio MD simulations of 32 independent 64-molecule water samples. A simulation consists of 120 runs of approximately 0.5 ps each, amounting to a total simulation time of approximately 58 ps for each sample. Samples are labeled s0000-s0031. Runs are labeled md001-md120. The cumulative simulation time is 32 * 58 ps ~ 1.86 ns. Equilibration time is included in the dataset.
Kohn-Sham energy
Kohn-Sham energy averaged over 0.5 ps intervals
Velocity power spectrum
Power spectrum of atomic velocities
gOO(r) data
gOO(r) pair correlation functions
MD simulation data
MD output files and xyz trajectory files
Restart files
Restart files containing the first <atomset> configuration of each run (files can be loaded remotely using the Qbox load command).