I'd like to determine group of atoms to work within DFT and rest of
atoms through MD, also boundary atoms. Hoe.
this is essentially an input parameter which is implicitly provided
by the group definition for fix external. the callback function will be
provided with the list of atom ids and coordinates.
I definitely can simply check if atoms are inside specific region.
However for me it was more comfortable to work with
different groups of atoms.
yes, but you have to do the processing like you are doing it
on the lammps side and than pass that information on to your
interface code and translate it to the QM code.
if you are not careful there, you will get all kinds of complications
when running in parallel. even if you don't develop or intend to run
in parallel, it is good practice to assume that somebody will do this.
axel.