Computing Shear Viscosities from Molecular Dynamics Simulations: Comparing the OrthoBoXY Approach with the Green-Kubo Method

This repository is associated with the paper Computing Shear Viscosities from Molecular Dynamics Simulations: Comparing the OrthoBoXY Approach with the Green-Kubo Method and contains the input files for MD simulations with GROMACS. The repository can be downloaded as a zip file that is structured as follows: systems > system sizes > files. There are four files in each folder: START.gro: coordinate file with the equilibrated initial configuration topol.top: topology file for the specific system oplsaaff.itp: force field file with the parameters of the OPLS-AA force field sim1out.mdp: MDP file with the simulation parameters (generated by GROMACS)