Software Directory

The program performs a three-dimensional graphical representation for protein molecules along with the force vector (or vector potential) applying to each atom.

Program to generate three-dimensional representative morphologies of two-phase systems using small-angle X-ray or neutron scattering data. The morphologies thus generated have the correct length scales and degree of connectivity with respect to the sample and are a useful visualization tool. The program also offers statistical analysis of the generated morphology and is user friendly and platform independent.

protein sequence database scanning using

A graphics proram for the analysis and display of molecular dynamics trajectories.

For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system.

Having a set of h k l values and powder intensities, apply Lp and multiplicity corrections for any point group, and convert the intensity data into corresponding structure factors. Calculate the structure factors for the supplied set of h k l values, correct the structure factors for anomalous dispersion effects for 10 different wavelengths, calculate the real and imaginary parts of the structure factors, calculate the sin(theta)/lambda values and the atomic scattering factors of all the atoms that you specify in the structure and much more. EExists as GUI version named scat771win.

X-ray atomic scattering factor display software which can display 1 to 2 elements on the screen. Can also output the data to an ASCII file.

If you have a set of h k l values and powder intensities, you would like to apply Lp and multiplicity corrections for any point group, and convert the intensity data into corresponding structure factors. You may want to calculate the structure factors for the supplied set of h k l values. You may want to correct the structure factors for anomalous dispersion effects for 10 different wavelengths. You may want to calculate the real and imaginary parts of the structure factors. You may want to calculate the sin(theta)/lambda values and the atomic scattering factors of all the atoms that you specify in your structure. You can do all these tasks with this program. Any number atoms (from 212 different kinds of atoms/ions) can be handled in your structures. The program can be wisely used for multiple tasks. There are options to suppress the application of multiplicity correction and absorption correction individually or in combination. Also, simulation of structure factors for a given set of h k l values can be done. No need to supply analytical coefficients, dispersion corrections – all data are pre-connected. Atom names and some preliminary info enough.

SCHAKAL, written by Egbert Keller, is a program for the graphical representation of molecular and solid-state structure models.

Complete crystallographic software package for small molecule structures, including data reduction, structure solution and refinement, calculation of derived parameters, real-time interactive graphics, presentation graphics and preparation of text and tables for publication. Windows 3.1, Windows 95 and Windows 98.

Ordinary Structure Refinement Program

Search match program for use with the International Centre for Diffraction Data's Powder Diffraction File: - powerful search algorithm for multi-phase identification - lightning-fast search using raw data, peak data or a combination of the two - fully integrated Boolean PDF card retrieval and display - user database, with interface to Crystallographica - fully integrated peak search and background subtraction tools - powder pattern simulation, including multi-phase mixtures - reads most common file formats - if not just ask! - writes reports directly to Microsoft Word

A package for reading and writing sequence files (JR Knight, UC Davis).

High-quality rendering of raster images of macromolecules that can undergo rotation and translation interactively .

Calculation of Coordination Shells and Geometries

General purpose program to calculate CNS-formatted maps easily.

For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system. Highly useful for beginners in the field. Exists as GUI versions named sfac331win and sfac331_mix for mixed structures.

For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system. And many more jobs.

For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system. Many more jobs.

For the generation and calculation of the X-ray structure factors and the real and imaginary parts of the structure factors of any crystalline system. Plus other jobs.