A MODELING SYSTEM OF MOLECULAR AND CRYSTAL STRUCTURE USED ON MICROCOMPUTER
T.Zhang,W.Y.Duan, W.D.Zhang, Y.D.Xiao, S.F.Lin
Central Laboratory, Nankai University, Tianjin 300071, P.R.China
Keywords: modeling, crystal structure, organic phases
A modeling system of molecular and crystal structure used on IBM/586 is reported in this paper. The powder patterns data with crystal parameters and molecular structure of 40-50 organic phases are submitted to ICDD from our research group every year. The modeling of the molecular and crystal structures can be completed conveniently using those data and the system. It is very useful for crystallographers.
The system has following functions:
The system can be connected with single crystal databank of
Cambridge, read the data of the databank and display .