Hello! I was wondering if there is a way to define separate atom groups in QE (specifically for CPMD and BOMD) as one can do in classical MD software like GROMACS within an index file. I couldn’t find any reference to it in the docs nor on the web. The main purpose of this would be to somehow separate the positions/forces/energies of a ligand from the many hundreds of explicit solvent molecules surrounding it. This doesn’t seem possible within QE but any alternative suggestions would be helpful.
— Kind Regards Neven
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