Hi all, I am trying to simulate flow in a channel. The channel walls are made of carbon atoms in an fcc lattice. I have attached a picture to this post for an idea. So far, everything works fine. Now, I need to add charges to alternate center atoms in the walls in order to apply an electric field across the channel. Since the wall atoms were created in LAMMPS, I was thinking that there should be a way to do this. But I do not know how or what command can be used for this. So, please, I need ideas on how to implement this. Thanks. I have also attached my input file (as a starting point).
Is your question ‘how to add charge to atoms in LAMMPS’? If so, there is the set command. There is also the possibility to directly change the charge values inside the data file.
For fanciness you can use fix electrode to make the walls conductive and impose a potential difference across them.
I hope you know what you’re doing by the way – water on carbon has a notoriously low frictional interaction (or high slip length) which makes it hard to model on MD time and length scales.
Thank you Simon. Yes, it is something like that. But with a small twist. I only want to set charges to the center atoms in the fcc lattice. The problem at the moment is that I don’t know how to identify the center atoms. I don’t know if there’s a pattern to how the atoms ID are assigned in LAMMPS that can allow me to identify the center atoms. If it’s just to give charges to all of them, I could do that easily.
