Oscail Tutorials

Molecular Modelling and Crystallography

   Modelling - Getting Móilín Started
   Building and displaying molecules
Building and optimizing BF3
       Building, optimizing and displaying the Lone Pair in SF4
       Reacting BF3 + NH3
       Building and optimizing diborane, B2H6.
       Calculating Energy v.s. Distance Curves for F2 and "He2"
       Calculating a bond rotation energy profile for 1,2-Dibromoethane
       Plotting the Molecular Orbitals of Ferrocene
       Stepwise Reaction of Ethene with Br2
        Glucose Sucrose Starch Cellulose
        Amino acids, Peptide bond and Proteins
        Fatty acid Cholesterol Glycerides
    DNA / RNA
        Building Blocks of DNA / RNA
        Animating Vibrations and Orbital Plots using PC-Gamess (requires PC-Gamess)
        Thermal annealing of cyclohexane derivatives (requires Tinker)


    Ortex Operations
    Ortex Introduction
    Packing two unit cells of NaCl

    Cubic and Hexagonal Diamond.
    Using Octahedra to illustrate the structures of Rutile, Anatase, and Brookite
    The Structures of a-Quartz, b-Cristobalite and b-tridimite.
    Reassembling a broken molecule (within an asymmetric unit)
    Examining and Building a Lattice Network
    Solving a Crystal Structure including ten sample data sets for teaching purposes.

    Generating an X-ray powder diffraction pattern from a Shelx INS file

Close Packing of Spheres and the structures of Metals

Crystal Structure Prediction using Ritmol

    Predicting the crystal structure of o-tuluidinium chloride


    Using an unknown atom coordinate format
    Problems and counter measures