NEB: force dissociation

[jess_white]

Hi,

I apologise in advance if this is a super silly question but essentially I want to see the activation barrier for removing a metal from a ligand. What I am doing is having the initial starting point (with the metal attached to the ligand) and then the final shot is the metal dissociated from the ligand. For this last frame I have just removed the metal so its dissociated. Is this really bad practice or still reasonable?

Thanks,
Jess

[graeme]

That is just fine. If the metal is sufficiently far from the ligand in the final state, you should be able to relax it, as well as the initial state.

[jess_white]

Thanks so much :)