Hello every one,
Im a new user of psi4 and i know and i see that it is a great software for calculating non covalent interactions. My interest is to apply this technic on a host-guest system (CUCURBIT7URIL-drug system).
I want to ask about the manner, so; i ve th cif file of the complex, to do SAPTcalculation, should i optimize the system? or i could apply sapt calculation on the cif file as it is?
Could you segest me following steps to do?
Thx so much, i really appreciate any comment and help. THX again.
Mr Krid Adel.
No, the cif file (xray i assume) is not suitable for direct calculations. There will likely be steric issues of some kind (e.g. bad C-H bonds or weird angles). Optimize with a cheap, but robust method (e.g dispersion-corrected DFT) and then apply SAPT at the level you need, or can afford.
I would recommend pbeh-3c for the optimization and a SAPT0 calculation to get started.
You might want to check the works by Sure and Grimme. I think they did CB7 in the deltaG blind challenge.