3. Overview of the openCOSMO-RS_conformer_pipeline 🔍

3. Overview of the openCOSMO-RS_conformer_pipeline 🔍#

If you go to the directory you previously specified, you should see a folder called openCOSMO-RS_conformer_pipeline

Main files that can be found inside the folder:

ConformerGenerator.py python code that is going to produce the .orcacosmo files to use as input in the openCOSMO program
cpcm_radii.inp: optimized atomic radius used by the program
input_parsers.py: designed to analyze the sigma profiles from quantum chemistry files, i.e. our .orcacosmo files