Dear all, Is there an option to put some constraints on charges among certain atoms (supposedly making up an charged electrode)? My goal is to model a charged electrode immersed in fluids of counter-ion, i.e. the amount of charges on electrode is set by user, instead of being determined by optimization.
My understanding is that without any settings, structural optimization will almost always return nearly neutral electrode instead of charged one interaction with the counter-ions. Is this correct? By the way, I looked up the Email Archive before and didn’t find any option that would seemlingly do that. NetCharge only fixes the total charge of the whole system, not specific atoms as explained in this post: https://www.mail-archive.com/siesta-l@uam.es/msg05124.html Any comment on this is deeply appreciated. Thanks. Kind Regards, Marco
