COSMOconf beta 1.0 released

 

COSMOconf: Synopsis

• Automatic generation of COSMO-RS relevant conformers on the COSMO and gas phase level.
• The conformers are generated using COSMOfrag technology.
• Uses semi empirical AM1 calculations followed by a more accurate Density Functional (DFT) treatment of the most important AM1 conformers.

COSMOconf: The Idea

The search of relevant conformations of flexible molecules needed for COSMOtherm, which may be different in the gas-phase and solution, can be a cumbersome task. For such compounds we have developed a conformational search algorithm COSMOconf, which is focussed on finding the low lying conformations of flexible molecules in gas-phase and in a very polar solvent, e.g. in a conductor.
The COSMOconfworkflow combines the steps decribed in the following scheme:

Beside the energy and structure based clustering in the steps 3, 5g, and 7g we use the σ-profile based similarity measure ( SMS ) for the clustering of the COSMO conformers in the steps 5, 10c, and 12c. The SMS cluster procedure uses the SMS index and the dielectric energy of the conformers. This allowsthe merge of conformers with similar σ-profiles and therefore similar importance for the COSMOtherm calculations. COSMOconf yields a set of conformers on the theoretical levels supported by COSMOtherm. The conformer files are ordered by energy according to the COSMOtherm file name convention. Further information can be found in the COSMOconf reference.

COSMOconf: Some Technical Details

• COSMOconf is written in perl (version 5.5 or higher is needed)
• COSMOconf uses the following programs: TURBOMOLE, COSMOfrag, and a locally modified MOPAC7 version
• The current version is availabe for Linux platforms
• The procedure has been developed for standard organic molecules. Ions and radicals cannot be treated.

For further information, please contact us.