Metallo-Polyelectrolyte-Gels

This repository contains all the codes required to obtain the results given in 'Molecular Control via Dynamic Bonding Enables Material Responsiveness in Additively Manufactured Metallo-Polyelectrolytes' by S. Lee, P. Walker et al.. The repository is divided into three independent sections:

• Mean-Field-Theory: Contains the codes needed to generate the phase diagrams obtained using a novel mean-field theory using Clapeyron.
• Molecular-Dynamics: Contains the codes needed to perform the Kremer-Grest Molecular-Dynamics Simulations using LAMMPS.
• Quantum-Chemistry: Contains the codes needed to perform the Density-Functional Theory Calculations using ORCA.