This repository contains the input scripts and raw data to replicate the results of the main publication.
Python, 3.10
NumPy, 1.24
maicos, 0.7
mdanalysis, 2.6.1
pint, 0.24.1
scipy, 1.14.0
GROMACS, 2021.5
LAMMPS, 2022_Jun_23
Lammps input files are split into a definition file for the potential, the structure and the simulation logic. They can be directly executed via lmp -in control.inp.
Gromacs input files are split as usual for gromacs and documented extensively in the userguide.
The scripts that produce dielectric profiles using the library MAICOS are detailed in the scripts folder, as well as those that are used to retrieve effective dielectric constants from profiles. We provide an example of how to calculate profiles from TIP4P/eps in LAMMPS which requires an additional shifting step due to the specific implementation of the virtual charge site in LAMMPS.
Finally, we also provide the resulting effective dielectric constants for all water models/water numbers considered in the main pubication.
; Stooß, Henrik (ORCID: 0000-0001-5450-267X); Loche, Philip