Abstract: A correlative reference model for the computer simulation of the molecular dynamics is proposed in this paper. Supposing that there is an infinite elastic continuum with a single edge crack, its elastic constants, such as E, G,v , are the same as those of the simulated crystal. There is a correlation between the realistic sample and the reference model. Two requirements must be satisfied in the simulation, see Figs. 1a and 1b. (1) The atomic displacement in the region 2 in Fig.1a is determined by that o...