This repository contains Jupyter Notebooks and simulation data for reproducing the work of the scientific paper Specific Cation Effects on SCN- in Bulk Solution and at the Air–Water Interface, DOI: 10.1021/acs.jpcb.8b02303.
notebook.ipynb
Jupyter Notebook to analyze all simulation data and generate plotsnotebook.html
Jupyter Notebook in HTML formatsimulations/openmm/OpenMM.ipynb
Jupyter Notebook to perform MD simulations of bulk salt solutions using OpenMMsimulations/gmx/
All GROMACS files needed to perform MD simulations of air–salt solution interfacesdft/
Jupyter Notebook to perform quantum-chemical calculations using MOLCASbulk/
OpenMM and GROMACS MD simulation data on aqueous salt solutions and Kirkwood-Buff analysisinterface/
Gromacs MD simulation data on air–salt solution interfaces and surface tension analysis
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 thiocyanate
jupyter-notebook