Coarse-grained Interaction Potentials for Anisotropic Molecules

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dc.creatorBabadi, M.
dc.creatorEveraers, R.
dc.creatorEjtehadi, M. R.
dc.date2006-02-13
dc.date.accessioned2026-07-07T07:01:41Z
dc.date.available2026-07-07T07:01:41Z
dc.descriptionWe 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.
dc.description8 pages, 4 tables and 6 figures. To appear in J. Chem. Phys
dc.identifierhttps://arxiv.org/abs/cond-mat/0602308
dc.identifierhttp://arxiv.org/abs/cond-mat/0602308
dc.identifierJ. Chem. Phys. 124, 174708 (2006)
dc.identifierdoi:10.1063/1.2179075
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/108350
dc.subjectSoft Condensed Matter
dc.subjectMaterials Science
dc.subjectChemical Physics
dc.subjectBiomolecules
dc.titleCoarse-grained Interaction Potentials for Anisotropic Molecules
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