[Pw_forum] defining atom groups

[Neven Golenić]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160624/2db0153f/attachment.html>