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COSMO-RS

COSMOsuite is a Comprehensive Toolbox for the Modelling and Prediction of Fluid Phase Properties using the COSMO-RS model. The toolbox consists of the components COSMOtherm, COSMOconf, COSMOplex, COSMObase and COSMOquick.

COSMOtherm is a command-line/file-driven program which can be run directly from a UNIX or DOS shell. It allows for the calculation of any solvent or solvent mixture and solute or solute system at variable temperature and pressure. COSMOtherm uses the chemical potentials derived from COSMO-RS theory to compute various equilibrium thermodynamic properties or derived quantities. COSMOtherm has a Graphical User Interface to the command-line program. It allows for the interactive use of the program, i.e. selection of compounds, preparation of property input, program runs and display of calculation results.

COSMOconf is a flexible toolbox for conformer generation. COSMOconf can be used in combination with the TURBOMOLE package to generate COSMO files for relevant conformations. It enables you to use pre-defined procedures that are optimized for the generation of the most relevant conformers for COSMO-RS. COSMOconf can be used through the GUI or from the command-line.

COSMOplex is a tool for simulation of self-organizing inhomogeneous systems based on COSMO-RS. COSMOconf can be used through the GUI or from the command-line.

Available

  • Puhti: 2024

License

  • You may use the Software exclusively for non-profit research purposes.
  • Only users from academic (i.e. degree-granting) institutes are allowed to use the Software

Usage

Use the GUI via your browser

Go to Puhti web interface using a web browser and login using your CSC user account or Haka federation.

  1. From there, launch a Desktop.
  2. Open a Terminal and move to a suitable working directory.
  3. Load the COSMO-RS module: module load cosmors/2024.
  4. Add the launching icons to the Desktop with the command setup_cosmodesktop.sh.
  5. Start for instance COSMOtherm by double-clicking its Desktop icon.

Run it from the command-line

Initialize the COSMO-RS environment:

module load cosmors/2024

Documentation

The latest documentation can be found in the directory /appl/soft/chem/cosmors/Documentation/ as PDF files.

Older documentation online:

More information