---
tags:
  - Academic
catalog:
  name: COSMO-RS
  description: Toolbox for predictive property calculation of liquids
  license_type: Academic
  disciplines:
    - Chemistry
  available_on:
    - Puhti
---

# 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](turbomole.md) 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](https://puhti.csc.fi/) using a web browser and login using your CSC
user account or Haka federation.

1. From there, [launch a Desktop](../computing/webinterface/desktop.md#launching). 
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:

```bash
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:

* [BIOVIA COSMOtherm](https://www.3ds.com/support/documentation/resource-library/single/biovia-cosmotherm/) 
* [BIOVIA COSMOconf](https://www.3ds.com/support/documentation/resource-library/single/biovia-cosmoconf/) 
* [BIOVIA COSMOquick](https://www.3ds.com/support/documentation/resource-library/single/biovia-cosmoquick/) 
* [BIOVIA COSMOplex ](https://www.3ds.com/support/documentation/resource-library/single/biovia-cosmoplex/) 

## More information

* [COSMO-RS at Dassault Systèmes](https://www.3ds.com/products/biovia/cosmo-rs) 
* [COSMO-RS videos on YouTube](https://www.youtube.com/playlist?list=PLRBPTxPZPfXVPSB46N-Ih1bCwMxOUY3de) 
