Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA.

Structural coarse-graining involves the inverse problem of deriving pair potentials that reproduce target radial distribution functions. Despite its clear mathematical formulation, there are open questions about the existing methods concerning speed, stability, and physical representability of the resulting potentials. In this work, we make progress on several aspects of iterative methods used to solve the inverse problem.

Where Lennard-Jones Potentials Fail: Iterative Optimization of Ion-Water Pair Potentials Based on Ab Initio Molecular Dynamics Data.

The use of the Lennard-Jones (LJ) potential in computer simulations of aqueous electrolyte solutions is widespread. The standard approach is to parametrize LJ potential parameters against thermodynamic solution properties, but problems in representing the local structural and dynamic properties of ion hydration shells remain. The -term in the LJ potential is responsible for this as it leads to overly repulsive ion-water interactions at short range.

Iterative integral equation methods for structural coarse-graining.

In this paper, new Newton and Gauss-Newton methods for iterative coarse-graining based on integral equation theory are evaluated and extended. In these methods, the potential update is calculated from the current and target radial distribution function, similar to iterative Boltzmann inversion, but gives a potential update of quality comparable with inverse Monte Carlo. This works well for the coarse-graining of molecules to single beads, which we demonstrate for water.

Coarse-grained model of a nanoscale-segregated ionic liquid for simulations of low-temperature structure and dynamics.

We perform molecular dynamics simulations to study the structure and dynamics of the ionic liquid [Omim][TFSI] in a broad temperature range. A particular focus is the progressing nanoscale segregation into polar and nonpolar regions upon cooling. As this analysis requires simulations of large systems for long times, we use the iterative Boltzmann inversion method to develop a new coarse-grained (CG) model from a successful all-atom (AA) model.