Data for "A Versatile Molecular Dynamics Force Field for Modelling Polyhydroxyalkanoate Structure and Barrier Properties"

This dataset accompanies the publication titled "A Versatile Molecular Dynamics Force Field for Modelling Polyhydroxyalkanoate Structure and Barrier Properties" and contains all necessary input and data files used in the molecular dynamics simulations of polymer systems conducted with LAMMPS software. All files included can be read and edited using a regular text editing program.

The dataset aims to facilitate reproducibility and further research in the field of sustainable polymers. Files are organised into separate directories for the various polymer systems, with each directory containing a README file with further information. The simulations were performed using LAMMPS version lammps/intel-2020.4/23Jun2022.