Software Directory

CLUSTERGEN provides the quantum mechanics/molecular mechanics (QM/MM) input files for program packages such as ADF and GAUSSIAN. Additionally, it prints out a standard CRYSTAL input and, in general, facilitates file-format manipulation. The CLUSTERGEN program is supported by an extensive manual and a user-friendly graphical interface. The code is freely available and carefully commented, which makes it easily modifiable. Exemplary applications of CLUSTERGEN concerning QM/MM calculations and derivation of nucleus-independent chemical shift indices are demonstrated.

Multipurpose program that can be used for displaying diffraction data, manual indexing and peak fitting and other nifty stuff. CMPR is designed to be expanded by the users.

Cn3D is a new structure viewer that is based on the Entrez data model. It is a client-server application - meaning you can immediately fetch structures you wish to see over the Internet in a single session.

Crystallography & NMR System (CNS) is the result of an international collaborative effort among several research groups. The program has been designed to provide a flexible multi-level hierachical approach for the most commonly used algorithms in macromolecular structure determination. Highlights include heavy atom searching, experimental phasing (including MAD and MIR), density modification, crystallographic refinement with maximum likelihood targets, and NMR structure calculation using NOEs, J-coupling, chemical shift, and dipolar coupling data..

Based on X-PLOR and CNS. Offers functionality that can significantly increase the speed of the structure solution process. Integrates X-ray diffraction and NMR spectroscopic data with molecular mechanics, dynamics, and energy minimization to aid in the solution of three-dimensional molecular structures.

open-source collection of command line scripts for handling of CIF files, developed by the team of Crystallography Open Database developers

Perl module for detecting and reporting the most common CIF syntax errors, developed by the team of Crystallography Open Database developers

A web application which allows to compute and investigate bond valence parameters for ion pairs based upon data derived from the ICSD

Reads a SHELXL-PLUS file (with bond distances) and outputs a pair-wise statistical comparison of bond lengths. Program by JH Reibenspies at Texas A&M.

Advanced consensus definition and recognition. AG BIODV: Software Development for Molecular Biology

Allows protein electron density isosurfaces to be rendered in triangulated form suitable for input into the popular MOLSCRIPT and Raster3d packages. This method of display leads to more easily interpretable pictures and can dispense with the need for stereo-pair presentation.

wafer mapping, texture mapping and reciprocal space mapping in an easy-to-use and easy-to-understand form.

User friendly powder XRD data inter-conversion software.
Convert is now called Powder for Windows

Converts fractional coordinates to cartesian coordinates and cartesian coordinates to fractional coordinates for all crystal systems. Calculates d values from SHELX hkl data file.

Converts the rotation description from any molecular-replacement system to any other.

For converting between different X-ray powder diffraction file formats.

To identify and delimitate consensus elements. AG BIODV: Software Development for Molecular Biology

Fast and powerful 3D structure generator for small and medium sized, typically drug-like molecules. Its robustness, comprehensiveness, speed and performance makes CORINA a perfect application to convert large chemical datasets or databases.

A new computer program which implements left coset decomposition algorithms to derive possible merohedral and pseudo-merohedral twin laws.