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
[2019-02-20] Note: The following files were found to be incomplete in the NACL2016 dataset:
- pbe0/NVE/s10/md053.r
- pbe0/NVE/s15/md053.r
- pbe0/NVT/s10/md024.r
- pbe0/NVT/s15/md024.r