Structural Solution and Refinement Software (maXus)

Advantages:

• See Features below
• Several programs are available for Structure Solution.
• Two choices of programs for Structure Refinement.
• Many Fairly good molecule viewing programs.
• Integrated Report creation and Platon analysis program.

• Very rarely used (neither developers nor crystallographers use)!
• There are plenty of bugs, despite starting in 1997.

• It can be installed in Unix or Linux operated computers (need to obtain a license file specific for the computer!). - OR -
• Can be run remotely from Unix or Linux using X-Windows programs.
• Can be run remotely from PC using X-Windows programs like Exceed (contact Prof. DV).

maXus : A new suite of structure determination software

Features

• Complete Unix based structure solution and refinement suite of programs
• Supported under Silicon Graphics and Linux
• MOTIF-style graphical user interface for easy interaction
• Easy import of KappaCCD, CAD4, ASCII and CIF reflection data
• Automatic solution and refinement of crystal structures including automatic H atom addition
• PostScript prints and plots
• Data reduction and handling programs: scale, merge, reject, edit, sort etc.
• Space group determination
• Decay correction
• Absorption correction : Analytical, empirical, cylindrical, spherical, Sortav and DIFABS
• Direct methods programs based on SIR92, Mithril94, MC-Multan and a link to SHELXS97
• Direct methods based on difference structures : DIRDIF
• Multi-optional and fast Fourier transformation programs including peak search
• Real-time least-squares program, based on F or F-squared with graphical user interface, automatic hydrogen addition, eta and extinction refinement.
• Manipulation and display of the molecule during structure solution and refinement
• Calculation of bond distances, angles and torsion angles, all with esd's
• Calculation of thermal vibrations amplitudes
• Calculation of least squares planes, distances of atoms from planes and angles between planes with esd's
• Calculation of dihedral angles with esd's
• Various statistical analyses
• Various colour graphics programs to present molecules: Interactive ORTEP and PLATON, , PLUTO, XXMOL (three-dimensional colour graphics and polyhedrons)
• Various colour graphics programs to present maps and densities: PLOTQ for contoured Fourier maps, PReDS for 3D viewing of density maps & models
• Option to UNDO the results of an unwanted least-squares run
• Calculation of theoretical charges on refined structures
• PUBLISH program to create tables and CIF-file with additional information on bond lengths, bond angles, torsion angles and non-bonded distances
• Report writer

Benefits

• Complete and easy to use package for structure solution, refinement, display and publication of a wide variety of crystallographic problems