Software Directory

Reciprocal lattice plotting programs for diffractometer data

X-ray and neutron powder

Simulation of x-ray and neutron powder diffraction patterns. The program originally written for a main-frame computer was adapted for a PC by R.Gladyshevskii. 1994 PC version.

Processing of X-Ray crystallographic data. Window based user interface, which allows easy navigation between program controls and fast reading of program output

An efficient search engine for laboratory unit cells. The identification of previously encountered unit cells can save considerable amounts of diffractometer time by preventing the inadvertent and unwanted recollection of data sets on known compounds or phases. While published unit cells are searchable via the Cambridge Structural Database (Allen & Kennard, 1993 [PKWARE (1993). PKZIP archiver version 2.04. PKWARE Inc., Brown Deer, Wisconsin, USA.]) or the Inorganic Crystal Structure Database (Belsky et al., 2002 [Belsky, A., Hellenbrandt, M., Karen, V. L. & Luksch P. (2002). Acta Cryst. B58, 364-369.]), large numbers of unpublished local cells can pose a problem. The ability to create, update and search a database of such cells can therefore increase efficiency in the structure determination laboratory.

Automatically generates schematic diagrams of protein-ligand interactions for a given PDB file. The interactions shown are those mediated by hydrogen bonds and by hydrophobic contacts.

Mirror software at EBI (EMBL Outstation, Hinxton)

Directory of available software for chemistry for Linux platforms. Contains a number of software for crystallography

Suite which contains a number of programs useful for crystallography, Laue Diffraction and Powder Diffraction: - OrientExpress (Laue orientation) - Equiv (equivalent positions ...) - indx (Powder lines positions) - celref (unit cell refinement) - Poudrix (Powder Pattern Calculation) - Wulff (Wulff Map)

A program to statistically optimize local scaling of single-isomorphous-replacement and single-wavelength anomalous scattering data

provides a search on Powder Data File (PDF) database, supplied by International Centre for Diffraction Data (ICDD). Both PDF-1 and PDF-2 database formats are supported.

LSFitXAFS is a computer program designed to calculate fractions of individual components (i.e. individual species, minerals, compounds or chemical environments) making up bulk XAFS spectra. The program performs Gaussian elimination and multiple linear regression techniques to simultaneously solve mass balance equations. In addition, the program contains a number of data reduction and analysis routines including the determination of random and systematic noise in Fourier-transformed spectra and calculation of the goodness-of-fit parameters for different combinations of shells.

Notes and subroutine for least square plane calculation

Molecular graphics program used for displaying

Search/Retrieval program for accessing the ICDD's PDF-2 Powder Diffraction database. MacPDF incorporated general Boolean Search, stick graph display and an interactive graphical phase identification facility. From Helios Software, Box 630 Norwich VT 05055 USA, phone +1-603-643-6009, fax +1-603-643-5337.

Integrated software for Modeling Organic and

Analysis pf protein sequences for alpha-helical coiled coils

Simulates x-ray resonant specular reflection from magnetic multilayers with account for interface roughness or transition layers. Magnetic scattering simulated by MAG_sl is due to resonant increase in the electric multipole part of x-ray scattering amplitude at the absorption edges of some rare-earth and transition elements. Can be used for characterization of magnetic multilayers.

Manual indexation for area-detector crystallographic data.