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:

1. Modeling of molecular structure. Three kinds of molecule models can be displayed , which are stick, stick-ball and full space. Those models can be enlarged, reduced, moved and rotated.
2. Modeling of unite-cell crystal structure including the edges, atoms and bonds between atoms in the unit-cell. The model of unit-cell can be enlarged, reduced, moved and rotated too.
3. The 3D dimension coordinate of any atom, the distance between any two atoms, the angel between the three atoms, and the angel of two planes which are fixed by four atoms and the length of the sides of unit-cell can be measured.

The system can be connected with single crystal databank of Cambridge, read the data of the databank and display .