A molecular dynamic method in conjunction with a statistic test has been utilized to model chiral recognition of a -phenylethylamine on heptakis (2,6-di-O-butyl-3-O-butyryl)-b -cyclodextrin in gas chromatography. The modelling data correlated with the chromatographic elution order, and indicated that the preferred site of a -phenylethylamine is the interior of cavity.