A coarse-grained parametrisation of linear alkanes

The main goal of this SHAPE project was to develop a computational workflow for calculating the vaporisation enthalpies of pure compounds. Specifically, we investigated the family of linear alkanes from C2 to C16 using the MOLC model, a coarse-grained force field developed by MaterialX and implemented in the open-source molecular dynamics code LAMMPS. The first task of this project was creating new software for calculating the intermolecular energy, while the second was to devise a robust parametrisation strategy yielding accurate thermochemical properties. The calculations showed that the Gay-Berne potential energy well 0 needs to be scaled to compensate for the superposition of ellipsoidal beads in the MOLC model of linear alkanes. This result represented an important technical advancement in developing the MOLC model and laid the basis for creating a thermodynamically and structurally accurate coarse-grained force field for lipids and surfactants.