Home
 CV
 Workshop
 Publications
 Software
 NMR
 Links:

    general links
    NMR links
    X-ray links




Links

Contents: [General] - [NMR Links] - [X-Ray Links]
 

 

This page provides a collection of links that have to do with my work in chemistry - particularly nuclear magnetic resonance (NMR) and single-crystal X-ray diffraction, but also, as homage, some general purpose software that I found useful and frequently is available at no, or little, cost.

General Links

MikTex a LaTex distribution for Windows
TeXnicCenter an integrated development environment for developing LaTeX-documents under Microsoft Windows
PDF-XChange Viewer a free PDF viewer more reliable and powerful than the free Acrobat Reader
Inkscape free Open Source vector graphics editor, with capabilities similar to Illustrator, CorelDraw, or Xara X, using the W3C standard Scalable Vector Graphics (SVG) file format.
IrfanView a very fast, small, compact and innovative free graphics viewer for Windows
PhotoFiltre a free image retouching program
TotalCommander a file manager and much, much more
NotePad++ free source code editor and powerful Notepad replacement
PDFCreator one of the best known programs to create PDF files from any application

NMR Links

SpinWorks Kirk Marat's software for the simulation of high-resolution NMR spectra, includes a special implementation of Alex Bain's MEXICO for the simulation of dynamic NMR spectra. Provides full processing features.
DMFIT Dominique Massiot's software for the simulation of solid-state NMR spectra

X-Ray Links

Platon A versatile crystallographic tool implementing a large variety of standard geometrical calculations (i.e. bonds, angles, torsions, etc.), tests (i.e. for missing symmetry, voids in the lattice etc.), utilities (cell transformation, SHELXL input etc.), graphics (e.g automatic labelled 'ORTEP-lookalike plots and the molecular graphics program PLUTON) and several filters (e.g. the DIFABS, SQUEEZE).
Produces marvellous pictures in combination with POV-Ray

Mercury "Crystal Structure Visualisation and Exploration Made Easy",
supported on Windows, Linux Intel, Solaris and SG IRIX operating systems, Mercury offers comprehensive facilities for visualising crystal structures in three dimensions.
A pleasing software produced by the Cambridge Crystallographic Data Centre
RasMol RasMol is a molecular graphics program intended for the visualisation of proteins, nucleic acids and small molecules. The program is aimed at display, teaching and generation of publication quality images. The program has been developed at the University of Edinburgh's Biocomputing Research Unit and the Biomolecular Structures Group at Glaxo Research and Development, Greenford, UK.
Jmol Jmol has a number of extremely useful features for chemical dynamics:
-can be used to animate the results of simulations that are in the multi-frame XYZ format.
-can be used to measure inter-atomic distances, bond angles, and dihedral angles from atomic coordinates as a simulation progresses.
-can animate the computed normal modes from any of the ab initio quantum chemistry packages mentioned above.
-can display vectors (velocity, dipole, etc.), charges, atomic symbols, or atomic indexes during animation.
-can export relatively high quality images of molecules in a very efficient manner.
There is also a Java aplet for integration with web browsers.
ORTEP-3 A Graphical User Interface (GUI) to make production of thermal ellipsoid plots much easier. Most of the commonly used features of ORTEP-III are directly available from the GUI. Loading a coordinate file will result in a default view of the molecule immediately, and no knowledge of the inner workings of ORTEP is required to produce excellent publication quality output.

[ Go Home ] | created: 12.05.2000 | last modified: 17.02.2011