Closed dmanheim89 closed 4 years ago
ianhbell
commented
4 years ago Can you please provide a bit more context here? Do you have a .cosmo file generated by a Dmol3 that you would like to add to the database? If so, that isn't a problem. If you have another compound that you would like to add, but that you don't have a .cosmo file for, then you will need to find someone to do those calculations for you first.
dmanheim89
commented
4 years ago Please mark this issue as resolved. I am using Turbomole COSMO generated files instead of Dmol3 and have modified the to_sigma.py code to account for minor differences in the output of both software. I was able to also modify the UD database text file to include the new sigma profiles and add them to the database so that I could perform the necessary COSMO-SAC calculations. On a side note, are you planning on implementing a multi-component version of the dispersion term (right now it only accepts two components)?
ianhbell
commented
4 years ago Even better would be if you wanted to contribute your changes to the to_sigma.py script so that others don't have to work through the same issues as you did :)
My colleagues are better equipped to answer your questions about the dispersion term, but I think it should handle multiple components IIRC. Can you please provide a non-working example in a new issue?
Hello,
I was wondering if there is a way to integrate new sigma profiles (calculated using to_sigma.py) into the existing databases provided (i.e., University of Delaware). It seems that it is difficult (if not impossible) to perform COSMO-SAC calculations (using the built in C++ scripts) for a new profile that is not already included in the available databases. Any help would be much appreciated. Thanks!