This zip file contains the input files required to run the molecular dynamics simulations associated with the manuscript titled 'Simple corrections for the static dielectric constant of liquid mixtures from model force fields'. The simulations were performed using GROMACS 2019.3.
The archive is organised in folders that correspond to the different temperatures and mole fractions of ethanol for each of the mixtures analysed in this study. The four different folders that can be found within each mole fraction correspond to the four independent runs performed for each system. Each folder contains six files:
- md.mdp: GROMACS input file containing the run parameters for the simulation.
- conf_eq.gro: Configuration of the system after thermal equilibration (coordinates of every atom in the simulation box).
- mixture.top, atomtypes.itp, ethanol_TraPPE_UA.itp and benzene_TraPPE_EH.itp / water_TIP4P.itp / water_FwSPC.itp: Topology files with the interaction parameters for the force fields used in this work.
The simulation can be run executing the following commands within each folder:
gmx grompp -f md.mdp -c conf_eq.gro -p mixture.top
gmx mdrun -v