Software Directory

Simultaneous Rietveld Refinement with Multible Powder Datasets.

SINGLE can be used to control a variety of four-circle Eulerian-cradle single-crystal diffractometers including Hubers, the Stoe Stadi-4 and the Siemens P4.

To visualize the reciprocal lattice, simulate electron diffraction patterns and display stereographic projections. SingleCrystal reads from CrystalMaker binary files - or loads data directly from CrystalMaker via a menu command. Real-time manipulation and measurement is possible.

SingleCrystal is a tool for understanding the diffraction properties of crystalline materials.

Designed for physicists, chemists, material scientists and geologists, SingleCrystal 4 can simulate the results of tedious laboratory diffraction experiments - in real time, and from the comfort of your laptop. Observed electron diffraction images can also be analysed and their crystal orientations calculated - saving hours of painstaking measurement and analysis.

Ab initio resolution of macromolecular crystal structures.

The successor of SIR2004 and the latest program of the SIR suite.

the latest program of the SIR suite for crystal structure solution of small, medium and large structures. A variety of phasing algorithms have been implemented, both ab initio (standard or modern direct methods, Patterson techniques, Vive la Différence) and non-ab initio (simulated annealing, molecular replacement). The program contains tools for crystal structure refinement and for the study of three-dimensional electron-density maps via suitable viewers

Evolution of SIR92. Integrated package of computer programs for the solution and refinement of crystal structures using single crystal data.

Facilitates the comparison of macromolecular substructures from different sources for validation purposes and to construct a consensus model containing sites from different substructures.

Program package for the docking of protein crystal structures to single-molecule, low-resolution maps from electron microscopy. Developed to provide a robust and quantitative method for the localization of biomolecular subunits in low-resolution data. Use of single-molecule density maps that can be obtained by subtraction of maps from specimens of variable subunit composition. The central algorithm is a topology-representing neural network to correlate features within the structural data sets.

The SizeCr software package designed to input and calculate the parameters of the material microstructure (crystallite size and microstrain in them) from the data of the XRD experiment for the XRD reflections of various types, Lorentzian (Lor), Gaussian (Gau), and pseudo-Voigt (pV). The SizeCr programm allows the calculation of points for construction of graphical techniques of Williamson-Hall plot (WHP) and Size-Strain plot (SSP).

Based on Shake-and-Bake, a dual-space direct methods procedure for determining crystal structures from X-ray diffraction data.

Program for the determination of the Wulff construction starting solely from the directions of the bounding facets.

A computer program for plotting stereographic projection and exploring crystallographic orientation relationships.

Gives you immediate access to much of the information which is available in the International Tables for Electron Crystallography, on-line in your own PC.

A program to display space-group information for a conventional and nonconventional coordinate system

Spartan Student Edition is a serious molecular modeling package for teaching, and learning, chemistry. Combining Spartan's easy-to-use graphical interface with a targeted set of computational engines, the Student Edition provides fundamental molecular modeling utilities supporting the organic chemistry curriculum.

Spartan'14 offers all features and methods included in the Spartan Essential Edition, and in collaboration with Q-Chem, provides a full range of post-Hartree–Fock methods including density functional, Moller Plesset, thermochemistry recipes (including the new T1 procedure), and an assortment of advanced correlated approaches.

Spartan'14 Parallel Suite provides all the features of Spartan'14, but adds: multi-core parallel processing for ab initio, density functional, RI-MPT, and T1 calculations, the full SMD and SSPD data collections, and the ability to act as a compute server for other Spartan'14 licenses or the iSpartan molecular modeling app. The Spartan'14 Parallel Suite is the dominant version used in academic, government, and commercial research.

Tool for pattern recognition in protein structures at the level of assemblies of individual residues. See DEJAVU for the same at the level of fold.

Space Group Explorer (SPE) for Windows. Gives you immediate access to much of the information which is available in the International Tables for Electron Crystallography, on-line in your own PC.