I’m running an indentation simulation. The atoms on the edges are fixed using:
fix boundaryatoms setforce 0.0 0.0 0.0
This allows my simulation to run well, but at some point I would like to calculate the forces on this edges. I know this could be done by running a single-energy calculation on my last frame, but I was wondering if there was another way to fix those atoms, without imposing a zero-force. Like simply not considering them during the calculations.
Is there some fix command to do that? And has anyone encountered the same issue and found a way to deal with it?