Software Directory

With this program the mass of any molecule is easily calculated.

from VisChem

Molecular surfaces according to Conelly algorithm.

Automatic structure elucidation in chemistry:

Visualization of colour-mapped iso-surfaces from XD grid or GAUSSIAN CUBE files.

Display and analysis of macromolecular structures

Biology software mostly for Windows NT and DEC Alpha

Powder programs of all sorts. Profile handling package

MolScat is an application that computes small-angle scattering intensities from user-provided three-dimensional models. The program can fit the theoretical scattering intensities to experimental X-ray scattering data.

Version 2.0. MolScript is a program for creating schematic or detailed molecular graphics images from molecular 3D coordinates, usually, but not exclusively, protein structures.

A Tcl/Tk-based program to control Rasmol

Reads PDB, O plot files. Outputs QuickTime Movies, PICT (object oriented), DXF, and 3DMF files. Makes CPK, Ball&stick, Line, and ribbon drawings. The user can easily customize the diagram using a wide variety of colors and other display options on the whole or subsets of the molecule.Several examination tools are available:interactive Ramachandran, Edmunson wheel, hydropathy, distance, and B value graphs. The user can measure distances, find neighbors, display H bonds, Color by B values, Display by residue type, and a wide variety of other display options. This version also allows the user to display two different molecules and perform 3D least square alignments. The interface is entirely graphically oriented so the user does not have to memorize any line commands. The new 3D rendering output file (3DMF) supports the ribbon, ball&stick, stick, and CPK objects and can be read by 'MolView Lite' also found at this site. Cross-eye and wall-eye stereo is also supported. 'MOL' objects can be read in from 'O' plot files (e.g. electron density) or created in MolView and written out to separate files that can be read in at a later date. This allows 'lessons' to be created without using scripts. Emphasis is on the object-oriented, high resolution, 32bit color output rather than rotation speed.

MOMO is a Molecular Modelling program for organic molecules. It is parameterized for C, H, N, O, S, P, F, Cl, Br, I. We distribute a free test version (limited to 30 atoms, but with the full functionality). The full program version costs 400 DM for non-profit organizations and 4000 DM for industrial companies. This fee includes all further updates.

Structure and Charge Density Refinement of Crystal Structures. It implements spherical and non spherical, multipolar model of atomic electron density, the latter being necessary to take into account the deformation of electron density arising from interatomic interactions, which becomes visible and quantifiable at subatomic resolution.

Integration of single crystal diffraction data from area detectors. Assumes that the experiment was conducted using the Arndt-Wonacott oscillation method, and also that monochromatic radiation was used.

The program provides a straightforward approach to the fitting of 57Fe conventional and synchrotron energy-domain Mössbauer spectra.

profil decomposition (part of CCP14)

Software tool for analyzing nonlinear

profil decomposition (part of CCP14)

Web-based application to generate interactive, customizable views of molecular structures that can be displayed in a standard Web browser.