Crystallographic software list

GARLIC Visualization of biomolecular structures.

Gaussian94 integrated system of programs used in computational chemistry to carry out ab initio, Density Functional Theory and semi-empirical calculations.

GBgeom A computer graphics program developed for unraveling the relations between different texture parameters and for simulating the basic unrelaxed atomic structures at grain boundary planes in body- and face-centered cubic crystalline materials. The software has been developed using the Visual C++ language, and OpenGL routines have been used for rendering various outputs and implementing an intuitive user interface. Available as supplementary material or from authors on request.

GDE Genetic Data Environment. An expandable GUI for multiple sequence analysis from the Gilbert Lab Bioinformatics Group

GeneDoc Full Featured Multiple Sequence Alignment Editor and

GENEFP Full-profile fitting program for Cu-target X-ray powder patterns. Determines integrated intensities and search for proper fundamental parameters. When some parameters, such as the grain size, have large uncertainties, the genetic algorithm has an advantage over conventional least-squares methods in finding the global extremum.

GENFIT GENFIT is a new computer code featuring an advanced model-fitting capability to analyse small-angle X-ray and neutron scattering data of macromolecular systems. Batches of experimental curves can be simultaneously best fitted using common parameters issued from combinations of models and, if applicable, constrained by physical and/or phenomenological relations.

GenomeInspector Fast large scale correlation analysis of genetic structures

GEST Developed for the solution of molecular crystal structures from powder diffraction data. In this package, a genetic algorithm is used for global optimization to search for the structural model. For more efficient calculation time, a modified Bragg R factor is used as the evaluation function for the genetic algorithm. Applications of this program for structure determination of molecular crystals from powder diffraction data are demonstrated with known and previously unknown structures. A friendly graphical user interface (GUI) is used to generate the control file and run the program.

GETAREA Quick calculation of solvent accessible surface area or solvation energy

GETSPEC Calculates the symmetry operators and special positions for any setting of any space group based on the Hall space group symbol (S.R.Hall (1981) Acta Cryst, A37, 517-525). The input may also be given as a Hermann-Mauguin symbol in the setting-specific form used by the Inorganic Crystal Structure Database. The output lists the special positions with their multiplicities, site symmetries and all equivalent coordinates. Wyckoff letters are not given as they cannot be assigned algorithmically.

Ghostscript Interpreter for Postscript, interpreter for PDF documents and C graphic library.

Ghostview Postscript previewer

GID_SL Simulates dynamical x-ray diffraction from strained crystals, multilayers, and superlattices. Applicable to any coplanar and non-coplanar Bragg-case geometry. The following structure profiles can be simulated: 1. Normal lattice strains da(z)/a; 2. Crystal polarizabilities x0(z), xh(z); 3. Interface roughness in multilayers (rms).

GIXS Fluorescence, specular reflectivity and diffuse scattering modelization

GLASSVIR GLASSVIR is a program for preparing VRML-1 files for 3D visualization (on the Web or at home) of a selected atom-pair from your RMCA configuration file (.cfg). It is best suited for glasses with exclusive coordination (oxygen or fluorine atoms around a cation for instance). Output as polyhedral and wireframe renderings.

Gl_render To render crystal structure illustrations in POV-Ray (3.0) from MolScript or BobScript

GRAIN Grain size determination from X-ray powder diffraction data.

GraphEnt Attempts to automate the procedure of calculating maximum entropy maps, with emphasis on the calculation of difference Patterson functions for macromolecular crystallographic problems, while providing a useful graphical output of the current stage of the calculation. Its ASCII-based scripting language is expected to make it portable to other (non-macromolecular) types of problems as well.

Graphics file formats These pages contain specifications for various graphics file formats

GRASP Molecular visualization and analysis program

GRETEP Part of the LMGP suite. Thermal Ellipsoids Plot Structure Viewing, Thermal Ellipsoid Plotting and analysis Software

GRINSP Monte Carlo code for the prediction of inorganic structures built up from defined polyhedra. Limited to the P1 space group and to 3-, 4-, 5- and 6- vertices polyhedra connected by corner...

GSAS Comprehensive system for the refinement of structural models to both x-ray and neutron diffraction data. The GSAS package can be used with both single-crystal and powder diffraction data (Rietveld analysis), even both simultaneously. Neutron data can be either from single-wavelength (reactor-based) instruments, or for those a bit more masochistic, time-of-flight instrumentation.

GSAS-II GSAS-II is a general purpose package for data reduction, structure solution and structure refinement that can be used with both single-crystal and powder diffraction data from both neutron and X-ray sources, including laboratory and synchrotron sources, collected on both two- and one-dimensional detectors. It is intended that GSAS-II will eventually replace both the GSAS and the EXPGUI packages. It runs on all common computer platforms and offers highly integrated graphics, both for a user interface and for interpretation of parameters. The package can be applied to all stages of crystallographic analysis for constant-wavelength X-ray and neutron data.

GSAS-II update The freely available open-source GSAS-II package now contains modules for the analysis of small-angle X-ray scattering data. This includes processing of two-dimensional images to create one-dimensional patterns, analysis of the size distribution and modelling of the one-dimensional data with a combination of various scattering components.

gsaslanguage A GSAS script language for automated Rietveld refinements of diffraction data

GSAS-Tools a simple tool to build and extract GSAS raw files

GULP General Utility Lattice Programme. Performs a variety of types of simulation on 3D periodic solids, gas phase clusters and isolated defects in a bulk material. Designed to handle both molecular solids and ionic materials through the use of the shell model.