Coarse-grained Interaction Potentials for Anisotropic Molecules
摘要
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.
引用
@article{arxiv.cond-mat/0602308,
title = {Coarse-grained Interaction Potentials for Anisotropic Molecules},
author = {M. Babadi and R. Everaers and M. R. Ejtehadi},
journal= {arXiv preprint arXiv:cond-mat/0602308},
year = {2007}
}
备注
8 pages, 4 tables and 6 figures. To appear in J. Chem. Phys