Coarse-grained Interaction Potentials for Anisotropic Molecules

TL;DR

This paper introduces an efficient parameterization of a Gay-Berne potential for anisotropic molecules, improving accuracy in modeling interactions and extending applicability to a wider range of molecules.

Contribution

It presents a new coarse-grained potential that outperforms previous models in simulating anisotropic molecular interactions and accounts for thermal vibrations and elasticity effects.

Findings

Superior performance in close contact and large distance interactions

Potential of mean force can be represented with the same functional form

Advantages over atomistic summations with large cutoffs

Abstract

We have proposed an efficient parameterization method for a recent variant of the Gay-Berne potential for dissimilar and biaxial particles and demonstrated it for a set of small organic molecules. Compared to the previously proposed coarse-grained models, the new potential exhibits a superior performance in close contact and large distant interactions. The repercussions of thermal vibrations and elasticity has been studied through a statistical method. The study justifies that the potential of mean force is representable with the same functional form, extending the application of this coarse-grained description to a broader range of molecules. Moreover, the advantage of employing coarse-grained models over truncated atomistic summations with large distance cutoffs has been briefly studied.