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Overview

 

Oscail – Windows based software for Molecular Modelling and Crystallography
from Patrick McArdle, University of Galway.

The Molecular Modelling Software provides an integrated high quality system for building and modelling molecules ( Mopac and Iconc are included) and the system drives Orca, Firefly (formerly PC GAMESS) and Tinker. Orca and Firefly jobs can be run in batch mode.

The Crystallographic Software can solve, refine and analyse small molecule crystal structures.
Features include = High quality graphics output in ORTEP style, OpenGL, Raster3D photo realism and movies - Powder pattern simulation the detection of voids and the analysis of intermolecular interactions using a 200 atom version of Pixel. - Oscail can also generate files for Castep and monitor running Castep jobs.
Oscail uses SHELX and Superflip..
SHELX programs should only be used by approved SHELX users. SHELX information is available from here.    

This software is FREE to ACADEMIC users. Commercial users must obtain permission for its use. 

Downloads

     

    Oscail Version 6 2023 
    Windows Software for Crystallography and Molecular Modelling from 
     University of  Galway 
    This software is FREE to ACADEMIC users. 
    Commercial users must obtain permission for its use.
    The current version of Oscail works with Win 7, Win 8.1, Win10 and Win11 and on a Mac with Parallels Desktop
    64-bit  oscail.msi   moilin.msi  
    32-bit  oscail32.msi   moilin32.msi  
    Oscail and Moilin Tutorials are on the web and can be installed on your pc tutorial.msi

    N.B. If you have Oscail Version 5 on your PC please remove Oscail, Moilin, Ritnos and Oscail_Tutorials using the Control Panel / Programs and Features and delete c:\exe before installing Version 6
    Oscail Version 6 now includes Moilin and Ritnos - Moilin can be installed on its own

    Install Instructions for Oscail and Moilin

    1 - Run oscail.msi or moilin.msi
           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 - Run tutorial.msi - (and restart the PC)
    4 - Version 10 of Microsoft MPI is required for Orca 5 download from here
    5 - Ensure that the location of mpiexec.exe (usually c:\program files\microsoft MPI\bin\) is in the Path after installation.
    6 - Add c:\oscail\bin to the windows path 
    7 - UCSF Chimera can be used for MO orbital plots with Mopac Iconc and Orca / MultiWFN 
    8 VMD is required for TOPMOD type plots, download from here 

    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
          set the environmemnt variable multiwfnpath to c:\multiwfn
          There is a tutorial describing the installation and use of PIXEL included in the crystallography tutorials

    Castep
         A tutorial describing the installation of Castep in the win10/win11 WSL(Windows Subsystem for Linux) is included in the crystallography tutorials.
         Oscail can be used to generate input files for Castep avoiding the need for Materials Studio.

    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 Moilin tutorials for further details.   

    Firefly (formerly PC-Gamess)  
    Copy and rename firefly820.exe to firefly.exe and put it together with all the DLLs into c:\oscail\bin.