Relative Resolution: A Computationally Efficient Implementation in LAMMPS

Recently, a novel type of multiscale simulation, called Relative Resolution (RelRes), was introduced. In single system, molecules switch their resolution in terms relative separation, with near neighbors interacting via fine-grained potentials yet far coarse-grained potentials; notably, these two are analytically parameterized by multipole approximation. This approach is consequently able to correctly retrieve across state space, the structural and thermal, as well static dynamic, behavior various nonpolar mixtures. Our current work focuses on practical implementation RelRes LAMMPS, specifically for commonly used Lennard-Jones potential. By examining correlations properties several alkane liquids, including complex solutions alternate cooligomers block copolymers, we confirm validity this automated LAMMPS algorithm. Most importantly, demonstrate that gains almost an order magnitude computational efficiency, compared conventional simulations. We thus recommend algorithm anyone studying systems governed interactions.