(16b) Relative Resolution: Implementation in Lammps of Aqueous Solutions | AIChE

(16b) Relative Resolution: Implementation in Lammps of Aqueous Solutions


Chaimovich, A. - Presenter, Max Planck Institute of Colloids and Interfaces
Recently, we introduced a novel algorithm for molecular simulations termed Relative Resolution (RelRes) [1-2]. Its basic idea is that 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 showed that this hybrid formalism can capture the statics and dynamics of both structural and thermal behavior across state space of various fluid mixtures. In this current presentation, we focus on our current progress for RelRes, which mostly deals with its implementation in LAMMPS for aqueous solutions. We find that RelRes improves the computational efficiency of such molecular simulations by almost an order of magnitude, and thus, our algorithm promises a useful route for efficiently studying biological mechanisms.

[1] A. Chaimovich, Christine Peter, and Kurt Kremer (JCP, 2015).
[2] A. Chaimovich, Kurt Kremer, and Christine Peter (PRR, 2019).