Hi!

I hope I have made it to the correct forum, otherwise please let me know where I should post my questions.

Ihave two main questions which I have trouble finding the answers to on your website:

1) Have there been any major changes between the 2018 version of COSMOconf and 2021 COSMOconf that affects which files I can use as input? I have a workflow that works well in COSMOconf 2018 (input several conformers from .sdf file, optimize them and then calculate their energies), but this does not work in the 2021 version (all conformers are optimized/calculated to the same energies). Could this be an issue with the TurboMole installation and that the 2021 version requires a different TurboMole installation? It still works to calculate the energies in the 2018 version.

2) When I take the resulting .cosmo files from COSMOconf 2018 and use them as input in COSMOmic I get vastly different results depending on which parametrization version I use; I have so far used BP_TZVPD_FINE_19.ctd, but in the new 2021 version of COSMOtherm/COSMOmic the parametrization BP_TZVPD_FINE_21.ctd is "recommended". I have trouble finding information of how these differ and cannot interpret the .ctd files as they are just made up of "random" letters. Can you advice me what has changed and recommend which parametrization I should use? My compounds are large (1000 Da) and some are charged if this affects the decision.

Thank you in advance and please let me know if I should post my questions elsewhere.

Emma