/SI-qpotential

Supporting information for q-potential

Primary LanguageJupyter Notebook

Electronic Notebook: Generalized Moment Correction for Long-Ranged Electrostatics

This repository contains detailed documentation for reproducing the data and analysis presented in the research paper

Generalized Moment Correction for Long-Ranged Electrostatics
Björn Stenqvist, Vidar Aspelin, and Mikael Lund
Journal of Chemical Theory and Computation, 2020
DOI: 10.1021/acs.jctc.9b01003

Layout

  • bulk/ Molecular Dynamics setup
  • salts/ Simulations of aqueous solutions of NaCl and NaI, Kirkwood-Buff analysis

Usage

To open the Notebooks, install python via Miniconda and make sure all required packages are loaded by issuing the following terminal commands

    conda env create -f environment.yml
    source activate qpotential-*
    jupyter-notebook

where * can be either bulk or salts depending on the subdirectory above.