Crystallographic modelling

• Published in: Journal of computer-aided molecular design 1988-10, Vol.2 (3), p.225-233
• Main Authors: Driessen, R A, Loopstra, B O, de Bruijn, D P, Kuipers, H P, Schenk, H
• Format: Article
• Language: English
• Subjects: Computer Graphics; Computer Simulation; Crystallography; Models, Molecular; Molecular Conformation
• ISSN: 0920-654X; 1573-4951
• DOI: 10.1007/BF01531996

The project on crystallographic modelling aims at extending the application of interactive graphics to inorganic structures. Starting from the available expertise in organic and protein modelling, the symmetry of the crystal structure is used not only to draw fixed models of many unit cells of the structure, which as an entity can be interactively manipulated, but also to change details of the structures interactively with retention of the original symmetry. Real-time shifts of atom positions are automatically applied to all symmetry-equivalent atoms given the symmetry constraints. This also applies to translations and rotations of groups of atoms. In order to get feedback about these structural changes one can simulate powder diffraction patterns in real-time mode and compare them with the experimental powder patterns. These features are crucial in truly crystallographic modelling, but have not been implemented before in other programs. The program can be used in combination with standard molecular modelling programs and is also interfaced to the Inorganic Crystal Structure Database. Before describing the realization of these features on state-of-the-art hardware, we will review the expertise in molecular modelling and discuss an MS-DOS program to study inorganic crystal structures.