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NACL2016 dataset

The NACL2016 dataset contains ab initio molecular dynamics simulations of solvated NaCl. It includes two independent samples consisting of an Na-Cl pair solvated in 63 water molecules. Simulations are performed in both the NVE and NVT ensemble, using the PBE0 exchange-correlation functional. The two samples are labeled s10 and s15. Warning: output files are large and should be downloaded using wget or curl rather than viewed in a browser.
NVE s10 simulation data,
MD output files of NVE simulations for sample s10
NVE s15 simulation data,
MD output files of NVE simulations for sample s15
NVT s10 simulation data,
MD output files of NVT simulations for sample s10
NVT s15 simulation data,
MD output files of NVT simulations for sample s15