wa8w1r3 / sigma-drugs

LVPP sigma-profile database + COSMO-SAC parametrizations

LVPP sigma-profile database + COSMO-SAC parametrizations

This is the LVPP sigma-profile database for COSMO-based models. It currently contains information for more than 1700 molecules as well as COSMO-SAC parametrizations.

For the COSMO-SAC parametrizations, check the pars folder.

Currently, in this repository we only provide the COSMO apparent surface charges computed either with GAMESS or MOPAC.

You will still need JCOSMO other software to actually compute activity coefficients or other properties with models like COSMO-RS or COSMO-SAC.

Citing

We kindly ask you to cite this work as:

• "LVPP sigma-profile database (20.06)", DOI:10.5281/zenodo.3924076
• "LVPP sigma-profile database (18.07)", DOI:10.5281/zenodo.3613786
• "An open and extensible sigma-profile database for COSMO-based models", F. Ferrarini, G. B. Flores, A. R. Muniz, and R. de P. Soares (2018), AIChE J.
• "Assessing the reliability of predictive activity coefficient models for molecules consisting of several functional groups", R. P. Gerber and R. P. Soares (2013), Braz. J. Chem. Eng. Vol. 30, No. 01

Using

The processed database is made available in ZIP files, check the releases. Just download one of the release files, uncompress and look for the molecule you need. JCOSMO can be used to view the 3D apparent surface charge densities.

Currently we have the following releases:

• HF+TZVP using GAMESS
• POA1 using MOPAC

Extending the database

There are different methods to extend the database.

Ask LVPP to add new molecules

Just create and new issue and describe the molecules you need that are missing. If possible also attach a 3D mol file for each molecule you want added. It can take a while until we process your request.

Process your own molecules

If you can't wait for us to process your molecules (or if you don't want to) you can can process your own molecules.

Just clone or download this repository and then please check either the GAMESS or the MOPAC folders for instructions on how to process your own molecules.

Our instructions are for Ubuntu Linux 16.04 or superior. They probably should also work on other similar systems.

License

The LVPP sigma-profile database and all the documents distributed in this repository are distributed under the terms of the MIT License.