MOLDRAW: MOLECULAR GRAPHICS FOR MS-WINDOWS D. Viterbo⁺, P. Ugliengo⁺ and G. Chiari* - ⁺Dip. di Chimica IFM, and *Dip. di Scienze Mineralogiche e Petrologiche, Torino, Italy.

MOLDRAW [Ugliengo, Viterbo & Chiari, Z. Kristallogr., 207 (1993), 9] is a program for the graphical manipulation of molecules and crystal structures on personal computers, which can be used to analyze the conformation of molecules resulting both from diffraction techniques and from theoretical calculations, and to study the detailed structure of crystalline materials.

Recently we have undertaken the porting of the code under MS-WINDOWS, in order to take full advantage of the facilities offered by this system. The "look & feel" features of all WINDOWS applications are preserved and all operations are menu, mouse or event driven; these features make this new version of MOLDRAW very easy to learn and use.

Graphic resolution and performance are entirely determined by the WINDOWS driver. With last generation graphic boards, molecular structures may be rendered as on more costly graphic workstations. The resulting images can be printed on any WINDOWS defined printer and pasted to the clipboard or saved as bitmap files to be used by Paintbrush, Word, etc. for desktop publishing. The program may now handle very large systems such as biological macromolecules. All features present in the MS-DOS version have been improved and new facilities have been introduced. The format of the input files has been preserved.

We are currently involved in setting up a much easier interface to the crystallographic data bases, to the computational chemistry packages and to other molecular graphics systems. We are also engaged in the setting up of the following new facilities: a) simulation of powder diffraction patterns; b) representation of polyhedra; c) generation of a complete unique molecule from the given coordinates and symmetry operators; d) animation of molecular vibrations as computed by GAUSSIAN; e) input of CIF files.

The beta release of the present version, still under development, is available via anonymous ftp.