(342bi) Relative Resolution: Implementation in Lammps of the Coulomb Potential

Recently, we introduced a novel algorithm for molecular simulations termed Relative Resolution (RelRes) [1]. Its basic idea is that near molecules, which are near to each other, are described by a detailed Fine-Grained (FG) model, and that molecules, which are far from each other, are described by a simplified Coarse-Grained (CG) model. Importantly, the FG and CG potentials are parameterized analytically by a multipole approximation, and the appropriate distance for switching between the two models is roughly in the middle between the primary and secondary coordination shells of the molecules. In turn, we already implemented this algorithm in LAMMPS for the Lennard-Jones potential: We retrieved the structural and thermal behavior of various organic systems, whilst achieving a fivefold improvement in computational efficiency as compared with conventional approaches in molecular simulation [2]. Currently, we are automating RelRes in LAMMPS for the Coulomb potential, and we are again achieving successful findings for charged systems. Most importantly, this LAMMPS algorithm is ready for use by other researchers.

[1] Aviel Chaimovich, Christine Peter, and Kurt Kremer (JCP, 2015).
[2] Mark Chaimovich, Aviel Chaimovich (JCTC, 2021).