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 2020 
    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.

    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_32 .zip (or 64) in 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) 
    Pixel - Download Pixel from http://www.angelogavezzotti.it/ 
          Expand/extract the files to c:\clp so that the exe files are in c:\clp\exe etc. 
          If you want to use Oscail to operate PIXEL special versions of the exe and bat files are required.
          Download the zipped exes from here and the batch files from here and place them after expansion into the c:\clp\exe and c:\clp\batch folders respectively overwriting any files present 
          There is a tutorial describing the installation and use of PIXEL here

          Oscail works with the version of PIXEL validated June 2018
          Download Pixel-Clp from 
          Expand/extract the folders and files to c:\clp so that the source files are in c:\clp\source etc.
          Rename and replace the c:\clp\exe folder with the files from exes
          Oscail requires bat files which you should put in the C:\clp\batch folder. You can get them from here
          Oscail will use the pixpar.par file from c:\clp\doc\pixelc.

    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,

    Oscail and Moilin will run Orca if the Orca files are in c:\orca4\
    Version 4.0 only
     of MCE can be used for orbital plots from Mopac and IconC https://sourceforge.net/projects/mce-marching-cube-eld/files/