title: Coarse-grained interaction potentials for anisotropic molecules.
abstract: 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 performance in close contact and large distant interactions. The repercussions of thermal vibrations and elasticity have 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.
authors: Department of Physics, Sharif University of Technology, P.O. Box 11365-9161, Tehran, Iran.
authors: M
authors: M
authors: Babadi
authors: R
authors: R
authors: Everaers
authors: M R
authors: MR
authors: Ejtehadi