Dataset

All simulations can be run with the LAMMPS code (22 Sept 2017). See also https://github.com/uccasco/FiniteFields for additional source code required to apply the constant D ensemble. Constant E simulations can be performed with in.SPCE.efield. The user will need to replace <Ez> with the appropriate value of E (along the z direction). Constant D simulations can be performed with in.SPCE.dfield. Likewise, the user will need to replace <Dz> with the appropriate value of D. Also included are configurations corresponding to different concentrations (these have been obtained from D = 0 simulations). The number of ions pairs and water molecules is given by the filename e.g. 10pair_256wat.data contains 10 ion pairs and 256 water molecules. The name of the configuration file will need to replace the text "<insert name of appropriate data file>" on line 13 of the input files. Note the user may wish to perform shorter simulations for equilibration purposes, especially when changing the value of Dz, or switching to the E ensemble. See included README file.

LAMMPS additional source code: https://github.com/uccasco/FiniteFields