SALT2017 dataset
The SALT2017 dataset contains ab initio molecular dynamics simulations
of the effects of dissolved NaCl on the structure of water.
Simulations of Na+, Cl- and dissolved NaCl are performed in the NVT
ensemble at a temperature of 400K, using the PBE exchange-correlation
functional.
Details are available in the paper:
A. Gaiduk and G. Galli,
Local and Global Effects of Dissolved Sodium Chloride on
the Structure of Water
http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.7b00239
J. Phys. Chem. Lett. 8, 1496 (2017).
Warning: output files are large and should be downloaded using wget or curl rather than viewed in a browser.
- simulation data
- MD output files of simulations