Oscail - Windows Software

Software for Crystallography and Molecular Modelling

The Molecular Modelling Software provides an integrated high quality system for building and modelling molecules ( Mopac and Iconc are included) and the system drives Firefly (formerly PC GAMESS) and Tinker.  
The Crystallographic Software can solve, refine and analyse small molecule crystal structures.
High quality graphics output ranges from ORTEP style to photo realism and rendered movies. Software for Powder pattern simulation, lattice analysis and the detection and display of voids is also available. Oscail uses SHELX and Superflip. 
SHELX programs should only be used by approved SHELX users. SHELX information is available here.  

This software is FREE to ACADEMIC users. Commercial users must obtain permission for its use.
A youtube demo of dynamics molecular modelling is available here.
Oscail tutorials cover both Molecular Modelling and Crystallography. 



    Oscail 2022 
    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.

    The current version of Oscail works with Winn 7Win 8.1, Win10 and Win11 and on a Mac with Parallels Desktop
    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 moilin.msi - (use defaults and ignore restart ) 
    5 - Run ritnos.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 
    9 - UCSF Chimera can be used for MO orbital plots with Mopac Iconc and Orca / MultiWFN 

    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.
          Add c:\exe to the path
          There is a tutorial describing the installation and use of PIXEL included inthe crystallography tutorials

         A tutorial describing the installation of Castep in the win10 linux subsystem is included in the crystallorraphy tutorials.
         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 Moilin turorials 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,