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BIOVIA COSMO

About

BIOVIA COSMOtherm predicts thermodynamic properties of molecules in solution using the COSMO-RS method. Simmate's biovia_cosmo app wraps two of its programs:

  • COSMOconf for conformer generation (e.g. conformer-generation.cosmo-conf.bp-svp-am1)
  • COSMOtherm for octanol-water partition coefficients (e.g. solubility.biovia-cosmo.log-pow-bp-svp-am1)

Warning

A license is required to use the BIOVIA COSMO software.

Installation

  1. Add biovia_cosmo to the list of installed Simmate apps with: 

    simmate config add biovia_cosmo

  2. Install COSMOconf and COSMOtherm and make sure the cosmoconf.pl and cosmotherm commands are in your path.

  3. Place the COSMOtherm parameter files in ~/simmate/biovia_cosmo/, with one folder per preset (e.g. ~/simmate/biovia_cosmo/BP_SVP_AM1_22).

  4. Update your database to include custom tables from the app: 

    simmate database update