structure

Structure determination

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Hardpack	1.4 MB 13.7.1999	Hardpack The computer program HARDPACK was developed to predict crystal structures using known molecular structures. The molecules are assumed to be rigid. Selected groups of the molecules are allowed to rotate around bonds. Selected atoms or all atoms may carry electric charges. HARDPACK tries to find the crystal structure with minimum energy, i.e., minimum interaction energies between atoms of different molecules or internal rotating groups.	Freeware
		Crystallographic programs by Mario Nardelli	Free	Home Page
		Crystal and Molecular Structure laboratory		Home Page
dirdif	4.4 MB 26.6.1999	Dirdif A computer program system for crystal structure determination by Patterson methods and direct methods applied to difference structure factors.	Free for non-commercial	Home Page
		Jana is a system for solving and refining regular, modulated and composite structures from monocrystal diffraction data. It covers all usual tasks of the structure analysis except direct methods and plotting program. Covers all usual tasks of the structure analysis except of plotting program and direct methods. Works with ordinary, modulated and composite structures. Reads output from several diffractometer types, can merge data sets from various sources, works with various types of twinned crystals and overlapped reflections, supports both X-ray and neutron data, can read and export SHELX data and CIF, converts commensurate structures to superstructures, uses three optional integration methods of the refinement, refines Gram-Charlier tensors and their modulations, uses special modulation functions and orthogonalization method	Freeware	Home Page
ESPOIR	1.2 MB 3.7.1999	ESPOIR A special purpose Reverse Monte Carlo code for ab initio crystal structure determination, either really from scratch or by molecule location, fitting either to "\|Fobs\|" extracted by powder diffractometry or to single crystal data	Freeware	Home Page
sadian	110 KB 26.6.1999	SADIAN is a program which Searches for Atomic DIstances and ANgles in crystal structures. It searches for all interatomic distances and/or bond angles within a specified number of unit cells surrounding the reference unit cell, up to specified limits. It prepares sketches in the three main directions and calculates polar coordinates around any atom (for the construction of ball and spoke models).	Freeware	FTP
		Shake and Bake SnB is a computer program based on Shake-and-Bake, a dual-space direct-methods procedure for determining crystal structures. The program has been used in a routine fashion to solve difficult structures that could not be solved by traditional reciprocal-space routines based on the tangent formula alone (Unix, Linux)	version 1.5 free	Home Page
		SIRWARE The new version of the Direct Methods program SIR ( SIR97 ), also performing crystal structure refinement and suitable for electron diffraction data. Treatment of powder data The new integrated package EXPO, exploiting all the synergies betweeen extraction intensities step and Direct Methods applications. A powerful and effective graphic interface is available in the above software, suitable for all common platforms.	Free for non-profit Registration required	Home Page
		SHELX a set of programs for crystal structure determination from single-crystal diffraction data.	Free for non-profit Registration required	Home Page
wingx	16.1 MB 26.6.1999	WinGX is a MS-Windows system of programs for solving, refining and analysing single crystal X-ray diffraction data for small molecules. It provides a consistent and user-friendly GUI for some of the best publically available crystallographic programs, and has interfaces to other popular programs such as SHELXL-97 and SIR-97. (visit Home Page for frequent updates). WinGX requires a password. Please send an email message to : wingx@chem.gla.ac.uk with the word PASSWORD in the subject line to obtain the current password. Users of WinGX must be registered users of the SHELX programs and SIR92. It is the users own responsibility to register with the appropriate sources.	Free for non-commercial	Home Page