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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.
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 is has been tested on Win 2000, Winxp, Winxp 64, Vista, Win 7, Win 8 and Win 10
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/Public/main2.htm
Expand/extract the files to c:clp so that the exe files are in c:\clp\exe\ etc.
Oscail will use the pixpar.par file from c:\clp\doc\pixelc\
When you run Clpcry the file clppar.par is generated in the current folder.
You can edit the default values in clppar.par if changes are needed.
Firefly (formerly PC-Gamess) The Firefly executable can be obtained from Professor Alex Granovsky.
Copy and rename firefly820.exe to firefly.exe and put it together with mpibind.nt-mpich-smp.dll, mpibind.seq.dll and fastdiag.dll into exe. If you do not have a multicore PC you do not need mpibind.nt-mpich-smp.dll