Oscail – Windows based software for Molecular Modelling and Crystallography
from Patrick McArdle, National University of Ireland, Galway.

Oscail provides a PC windows based system for the study of molecules and crystals which is easy to use, has high quality graphics and is "academic free".   Oscail Tutorials are available.

Molecular Modelling

Molecular modelling is provided by Moilin which run on its own or under Oscail

Crystallography

Oscail provides the following facilities:

(1) Interacts with CrysAlisPro and also has data reduction for the CAD4.
(2) Space Group Determination
(3) Structure Solution using Shelxs and Superflip
(4) Structure Refinement
(5) Structure Visualization and Editing
(6) Lattice Analysis H-bonding and pi-stacking
(6) Hardcopy in several formats including direct printing
(7) High quality rendered pictures and movies
(8) Powder pattern simulation
(9) File format conversion

All of the components of the system are controlled by Oscail and help is provided for all of the programs. The excellent text editor PFE and the powerful graphics viewer IrfranView are incorporated into the system. Most operations are just mouse clicks. A brief summary of some of the systems features

CrysAlisPro - Oscail can detect the file structure used by CrysalisPro and can get quickly get structure solution started.

Xcad – A data reduction program for CAD4 data provides a considerable amount of statistical information and data reduction may include PSI scans correction using up to ten profiles if ABSCALC is used.

Absen – The Space Group Determination program is useful from an educational point of view as it lists the special reflections in a way which makes clear the number of reflections on which each condition depends. Barcharts of Space Group frequencies on the CCDC data base (Last update Jan. 2009).

ORTEX – The visualisation and structure editing program can display and rotate up to 5,000 thermal ellipsoids in mono or stereo. The stereo can be red-green 3D or conventional. Hard copy output may be written in a range of formats (including HPGL) but may also be printed directly on the PC's printer. Direct picture import via the clipboard is possible into all versions of WORD.
This system provided the first Windows version of Raster-3D the Unix program developed by Ethan Merritt. The photorealistic pictures are provided in JPEG (with adjustable quality), TIFF, BMP and GIF formats. RASMOV can be used to make rendered movies.

It is often wise to check if a single crystal structure is applicable to a bulk sample. The powder software can convert a HKL file to a pattern with "powder profiles." These patterns are often indistinguishable from experimental ones.

This software uses SHELXS SHELXL97/2 and Shelxl2013 which are provided by Professor Sheldrick. These programs should only be used by registered SHELX users. A web tutorial which includes a worked example and ten data sets suitable for use in advanced undergraduate practicals is also available.

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