Finite field formalism for bulk electrolyte solutions (data set)

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All simulations can be run with the LAMMPS code (22 Sept 2017). See also 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 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 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. contains 10 ion pairs and 256 water molecules. The name of the configuration file will need to replace the text "" 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.

Software / Usage instructions
LAMMPS additional source code:
physical chemistry
Engineering and Physical Sciences Research Council (EP/P022596/1)
Royal Commission for the Exhibition 1851