Molecular Structure Laboratory
Software and Other Links
Updated March 2, 2009.
| Databases |
Cambridge Crystallographic Data Centre distributes programs such as Conquest, Mercury, enCIFer. Links to several other databases are available from the Chemistry Library Page. |
| Education |
The UW-Madison Chemistry Library has a good spectrum of links for X-ray Crystallography. Links to books and references are available from the Chemistry Library Page. Symmetry and Space Group Tutorial by Bruce Foxman Program XRayView for visualization of the reciprocal lattice and diffraction by crystals by George Phillips Program SMART1k for visualization of the reciprocal lattice and diffraction by crystals by Len Barbour (this program SMART1k.exe requires file Scale.jpg). A program for viewing the intensity weighted reciprocal lattice by Len Barbour. This program requires your own hkl file. Did you know that shoe size and fit in the USA/UK/Canada used to be determined with fluoroscopes and pedoscopes? |
| Laboratories and Colleagues | Indiana University Molecular Structure Center Kevin Cowtan at Univeristy of York has a good list of crystallographic links (books, programs, C++) Martin Lutz at Utrecht University, The Netherlands MIT Crystallographic facilities: Peter Mueller Rob Hooft and his approach to absolute structure determination. The Collaborative Computational Project Number 4 in Protein Crystallography (CCP4) |
| Meetings | 15th Bruker-Nonius CCD Users Group Meeting in Madison, WI, USA, September 16-18, 2007 The Inaugural Meeting of the Struchkov Prize Society titled "Structural methods in chemistry, biology and medicine", Chicago, IL, USA, August 10-13, 2007. |
| Organizations and Societies | International Union of Crystallography has recently released program publCIF that is exceptionally valuable in preparation of manuscripts for Acta Cryst. C and E: go to http://www.iucr.org/, select Acta Cryst. C, Author Services, How to Prepare Your Paper, publCIF. American Crystallographic Association British Crystallographic Association. (accessed 12/15/06) European Crystallographic Association. (accessed 12/15/06) Links to several other organizations are available from the Chemistry Library Page. |
| Software | Bruker-AXS - Programs distributed by my favorite X-ray vendor. Coot - A new excellent Crystallographic Object-Oriented Toolkit for macromolecular refinement. Diamond - Crystal and Molecular Structure Visualization Tool (PC only). Our Chemistry Department has a site license. Installation instructions: 1). Download and install Diamond 3.1 (Diamond Demo Version 3.1). 2) Download the license file and put it into the Diamond program directory, usually "C:\Program Files\Diamond". The license file download requires a name and password available from the Director of the X-ray Laboratory. 3) (Optional but recommended). Download and install POV-Ray (free) in order to create visually striking (artistic) images with Diamond. OLEX2 - is a program for the determination, visualisation and analysis of molecular crystal structures. Currently (February 2009) it is my favorite skin for working up crystal structures. Of course it utilizes George Sheldrick's programs, but the graphics interface is wonderful. Read my notes on OLEX2 in a Q&A format that will take you beyond the basics. PLATON. A versatile crystallographic program implementing a large variety of standard geometrical calculations, tests, utilities, graphics and several filters. ROTAX for Windows twinning software (Determine Twin Matrix from Fo/Fc Data) by Simon Parsons and Bob Gould. SHELXTL - the latest versions of the programs written by Prof. George Sheldrick are available with a password. The public domain SHELX package programs have full functionality. Solid-G - program for ligand solid angle computation. |
| Vendors | Bruker-AXS, Hamptom Research, CryoIndustries, MiTeGen, Oxford Cryosystems, Oxford Diffraction, Rigaku |
