Chemistry Department, NUI Galway

Click on this link for instructions on how to obtain, install etc. JEOL Delta NMR software

Software (free for academic use)

• Crystallography and Molecular Modelling

Oscail will allow you to build and examine molecules and crystal structures, and, how to solve crystal structures. The programs self install on a PC running any of Microsoft Windows WIN9x,NT,2k,xp.
the molecular modelling uses high quality graphics and hardcopy, and, utilises both molecular mechanics and quantum theory techniques from MM3 to high level Density Functional Theory. It is also possible to make movies of dynamics and rotating molecules with automatic web page generation.
Lots of example files from diamond to C₆₀ and NaCl to TiO₂.
• Chemkin detailed chemical kinetic mechanisms
  A number of applications are available (mainly in Microsoft Visual Basic) for dealing with the formulation, computation and the comparison of detailed chemical kinetic mechanisms which use the Chemkin formalism. These include:
  • 'Cleaning' of reaction mechanism input files
  • Comparison (as regards species, reactions, numerical parameters) of two different mechanism input files
  • Comparison of thermodynamic data for a species from two Chemkin-style thermodynamic databases
  • Computation of reverse rate constants and Arrhenius expressions from the forward rate constant and the Chemkin-style thermodynamic data in both both Arrhenius and non-Arrhenius descriptions
  • The unambiguous identification, via a Java applet and dynamic web programming with PHP, of a Chemkin 'nickname' with the correct molecular structure
  Follow this link for more information.

• NMR

WinEQNMR is a general program for the determination of equilibrium constants from NMR chemical shift data. It can deal with a wide variety of systems including proton equilibria, metal ion hydrolysis and stability constants of metal complexes. The original DOS version has been replaced by the Windows version, WinEQNMR. This is much easier and faster to use as all operations are carried out from a single screen. The original file format has been maintained. All operation follow standard Windows protocols (e.g. file selection etc). Refinement is now a two-stage process. In the first step the starting values are refined using a damped refinement procedure - this greatly reduces the possibility of crashes arising from poor starting values. The second stage of the refinement is as before. Graphical output of both the experimental and calculated fits together with species distribution is provided in the form of:
• Screen output (this can be copied/pasted to MS Word or any Windows compatible program using the copy command)
• Hard copy (portrait or landscape) using the default Windows printer.
• In the case of concentration profiles, the individual plots are annotated with the species composition.
WinEQNMR uses the well-known text editor PFE. This can be used to either edit input files, or view output files. The program uses an editable file (eqnmr.par) to maintain a record of the previous folders and files used.
Reference:
Hynes, M.J., EQNMR: A computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data, J. Chem. Soc., Dalton Trans., (1993) 311-312.