How to get the energy of the subsystem after completing the xtb calculation? #941
Wodnerstruck
started this conversation in
Ideas
Replies: 0 comments
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
-
1.For example, I finished calculating a water cluster containing 50 waters (using gfn1) and want to get the energy of 10 of those waters near the center of the system. But I count the energy of these 10 waters in vacuum is not what I want, is there any way to get the energy of the subsystem I want in this environment after xtb counts the energy of the whole system? I know XTB supports partial charge embedding, but it doesn't work well when I try it. So can we directly key out the energy of the subsystem based on gfn1's energy expression?
2.The above mentioned is the case where there is no covalent bond connected between the subsystem and the whole system, if there is a covalent bond connected, can the energy of the subsystem also be cut out?
Beta Was this translation helpful? Give feedback.
All reactions