It should be stressed that ε intra and σ intra are intramolecular parameters aiming at describing specific interactions occurring between selected atom pairs belonging to the same molecule. In contranst to ε inter and σ inter , reported in (3), which are instead designed to mimic the interaction among atoms pertaining to two different molecules. Consequently, intra and inter LJ parameters can have, in principle, different values. Further details about QMD-FF and their standard JOYCE parameterization are reported in the original paper, while in the following section we describe the most relevant features introduced in this work within the new JOYCE3.0 procedure.