Molecular dynamics studies of the structural and transport properties of CaO–Al₂O₃–SiO₂ melts: comparing the accuracy of the empirical force fields - simulation scripts

This dataset contains the LAMMPS and VASP input files, as well as the MATLAB and Python scripts used for the generation and post-processing of the results presented in the paper "Molecular dynamics studies of the structural and transport properties of CaO–Al₂O₃–SiO₂ melts: comparing the accuracy of the empirical force fields", Héléna Verbeeck, Inge Bellemans, Dirk Lamoen and Nele Moelans. DOI:
More information on the content of the scripts can be found in the README.txt file.