Software Directory

Caos covers most of the crystallographic calculation: data reduction, intensity statistics, Fourier and Patterson synthesis, automatic Patterson solution, peaks interpretation, structure factor and least squares calculation with user defined blocked matrix, geometrical calculation, molecular display, publication tables, CIF files.

ANSI-C function library for creating, reading, modifying and writing Crystallographic Binary Files (CBF) and image-supporting CIF (imgCIF) data files.

library for supporting the CCIF subset of mmCIF used by the CCP4 program suite

Powder programs of all sorts

Advices to solve problems in a variety of fields such as molecular modelling, unix, fortran and all fields related to crystallography.

Suite for protein crystallography. Programs and newsletter. Version 3.3. Documentation for most of the programs is now distributed in html format.

The Cambridge Crystallography Subroutine Library is a collection of many Fortran routines which will allow you to tailor your own application to do just about everything in crystallography.

The Computational Crystallography Toolbox (cctbx) is a reusable scientific software library for: - the development of crystallographic structure determination programs. - the integration of existing crystallographic programs through helper scripts. - hands-on teaching crystallographic concepts. The cctbx is designed with an open and flexible architecture to promote extendability and easy incorporation into other software environments.

Powder XRD Software. Unit-cell refinement spectrum. Program by David G Hay at CSIRO.

Transformation of cell data, Miller indices and atomic coordinates and their estimated standard deviation. Copies available by the Managing Editor, IUCr Office, 5 Abbey Square, Chester CH1 2HU, England, ref: TH0013.

Refinement of lattice parameters for all symmetries. Program by David G. Hay at CSIRO.

Molecular simulation package from Molecular Simulations. Easy-to-use simulation and modeling environment, offering a broad range of scientific application modules.

Crystallographic computing tutorial about CGI

A software to compute the effective coordination number and
charge distribution in non-molecular structures, with a CIF parser and
graphical user interface.

A Program for Macromolecular Energy, Minimization, and Dynamics Calculations.
References:

reports on the consistency and integrity of crystal structure determinations reported in CIF format

Performs a "Best Solution" based on the ratio of Observed to Calculated peaks for a particular cell/spacegroup combination. It can thus highlight interesting cells that may not have a high FOM, but on the basis of parsimony of excess reflections.

Chem-Ray is a molecular graphics program written for Windows-95. A demo version of Chem-Ray is available for downloading. The full version of Chem-Ray is available from the Molecular Structure Corporation/Rigaku.

Molecular modeling with a full feature set and easy-to-use tools. Build models using click-and-drag operations. Open files created in all industry-leading modeling formats. Display orbitals and structures calculated in Chem3D Ultra or Chem3D Pro. Save your work as GIF, EPS, PICT, WMF, Cartesian coordinate, or Chem3D native file format. Add 3-D structures to your reports, graphs, or presentations.

Chemcraft is a graphical program which can open crystallography files (CIF, Shelx) with multiple tools for convenient working with crystal structure.