Software Directory

Prediction of crystal structure of organic compounds from molecular structure only by minimization of potential energy

Scattering, Electron structure and X-ray scattering.
Description: The program uses self-consistent field Hartree-Fock-Dirac method, the algorithm of which was developed by I. M. Band (Leningrad Institute of Nuclear Physics) and allows: 1) to calculate electron densities of the atoms with any electron configuration and their energy spectra 2) to visualize the electron densities calculated 3) to compute atomic scattering functions for X-rays;

Hydrogen Bond Calculator

Heavy atom search, refinement, and MIR/MAD phasing programs in an

Fiber structure determination. Helpful for understanding the relationship between filament structure models and their diffraction patterns. Allows the construction of simple filament models. Calculates the filament diffraction pattern for visual inspection. Allows rapid qualitative testing of different possible models for the unknown structure.

Graphical user-interface for macromolecular phasing. The current version connects several programs from the SHELX-suite to guide the user from analysing scaled diffraction data (SHELXC), via substructure solution (SHELXD) and phasing (SHELXE) to displaying an electron density map (Xfit). You need to have licenced versions of SHELXC/D/E and Xfit in the executable path of your computer.

To convert your single crystal HKL data to a pseudo-powder pattern:
a) to perform a powder style search-match phase identification on the data;
b) to see how the single crystal data compares with a bulk powder diffraction scan;
c) to use the derived powder data for indexing (due to a possible twinned cell);
d) or as an indexing or general teaching exercise.

Hidden Markov model software. Structure analysis of DNA and

Molecular Dynamics

Mar image file to tiff converter.

A VRML Browser for Engineering

Menu-driven program to operate a two-circle diffractometer from a PC using parallel port for stepper motor driving and serial port for counter communication. The commands allow the user to control the diffractometer and collect the data. The program is supported by a data analysis program, IcePLOT which is especially written for the analysis of arm-zero measurements during a line-up.

GUI-assisted software for coherent X-ray diffraction imaging experiments and data analyses at SACLA

Program for Image-Reconstruction-Type Calculation of Atomic Distribution Functions; supplement to RAD.

Reduction and analysis of small-angle neutron scattering (SANS) and ultra-small-angle neutron scattering (USANS) data with graphical interface.

Suite of computer programs devoted to protein crystal structure determination by X-ray crystallography: (a) Ab initio phasing, via Patterson or direct methods. (b) Single or multiple isomorphous replacement, single- or multiple-wavelength anomalous diffraction, and single or multiple isomorphous replacement with anomalous scattering techniques. c) Molecular replacement.

software distribution: Lazy, xplored, mountmo, xtal-3d, etc..

NIH public domain image processing and analysis program

UTHSCSA ImageTool (IT) is a free image processing and analysis program for Microsoft Windows 9x, Windows ME or Windows NT

* 2D and 3D image processing optimized for SGI workstations * graphical network editor allows to solve complex image processing tasks by networks of simple operators * 2D image display with image and pixel information and animation for image sequences * 3D volume renderer with hardware acceleration (especially on systems with texture memory) * image data is processed on demand only * processing of tiled images to reduce memory requirements * parallel processing of image tiles on multi processor systems * online extensible with operators and file formats using shared libraries