Coarse-grained interaction potentials for anisotropic molecules
Coarse-grained interaction potentials for anisotropic molecules
We have proposed an efficient parametrization method for a recent variant of the Gay Berne potential for dissimilar and biaxial particles [Phys. Rev. E 67, 041710 (2003)] and demonstrated it for a set of small organic molecules. Compared with the previously proposed coarse-grained models, the new potential exhibits a superior …