Oscail Tutorials

Introduction to Oscail

Molecular Modelling Tutorials

Learn how to build Molecules and and examine them using Moilín, Mopac, Tinker, Iconc and Firefly

Crystallography Tutorials

Learn how to solve single crystal structures from X-ray diffraction data using ShelxT, ShelxS and Superflip and how to refine them using ShelxL.

Modelling with Crystallography Files




    Oscail 2021 
    Windows Software for Crystallography and Molecular Modelling from 
    National University of Ireland, Galway 
    This software is FREE to ACADEMIC users. 
    Commercial users must obtain permission for its use.
    Downloads work best with Firefox browser

    Oscail has been tested on  Win 2000WinxpWinxp 64Vista, Win 7Win 8 and Win 10
    64-bit  oscail.msi   moilin.msi   ritnos.msi
    32-bit  oscail32.msi   moilin32.msi   ritnos32.msi
    Oscail and Moilin Tutorials can be installed on your pc tutorial.msi
    Install Instructions for Oscail and Moilin (To install Moilin alone use steps 2, 3 and 4 only and restart PC)

     1 - Run oscail.msi (Do not change the installation folder and ignore restart) 
            You may need to work around SmartScreen filter, choose more info and run anyway 
    2 - Tinker files - Create a folder c:exem and place the files from tinker_64.zip  (or tinker_32 .zip) in c:\exem 
            Tinker can also be obtained from  http://dasher.wustl.edu/tinker/ in that case  mm2.prm and mm3.prm are also required in exem 
    3 - Firefly - If you wish to use Firefly put Firefly files into exe (see below) 
    4 - Run moilin32.msi - (use defaults and ignore restart ) 
    5 - Run ritnos32.msi - (use defaults settings) 
    6 - Install tutorial.msi - (use defaults and restart)
    7 - Version 10 of Microsoft MPI is required for Orca 5 download from here
    8 - Add c:\exe and c:\windows\system32 to the windows path 

    Pixel -
          The Pixel files are included with Oscail.
          Orca and Multiwfn can be used for electron density calculation
          they must be installed in c:\orca and c:\multiwfn
          Microsoft MPI is required for parallel operation of Orca.
          Version 10 is required for Orca5 download from https://www.microsoft.com/en-us/download/details.aspx?id=57467 
    nsure that the location of mpiexec.exe (usually c:\program files\microsoft MPI\bin\) is in the Path after installation.
          There is a tutorial describing the use of PIXEL here

         A tutorial describing the installation of Castep in win10 linux subsystem is available here
         Oscail can be used to generate input files for Castep

    Oscail and Moilin will run Orca version 5.0 if the Orca files are in c:\orca\
    Orbital plots can be easily generated using Moilin Orca Multiwfn and Chimera
    See tutorial for further details.   

    Firefly (formerly PC-Gamess)  
    Copy and rename firefly820.exe to firefly.exe and put it together with mpibind.nt-mpich-smp.dllmpibind.seq.dll and fastdiag.dll into exe. If you do not have a multicore PC you do not need mpibind.nt-mpich-smp.dll,