Hi all,
I am trying to calculate partial charges for a system that contains Bi, V and O atoms (24 atoms in total).
Since ATK-Classical package doesn't provide the potential parameters for this system, I added the parameters manually, using Lennard-Jones potential function for all interactions.
I used TremoloXCalculator, run the script, but output partial charges were zero since I didn't have a way to include the electrostatics of the system. Do you have a suggestion on
how to solve this problem? Thanks a lot!