Dear all lammps user’s:
i would ask if it is possible to fix the charge for a given atom when we use ReaxFF potential. i have tried to do this by playing on the fix qeq/reax but this dont work.
in the manual i read that this is possible with comb potential.
so i would ask if there is some manner to do this with reax/c
best regards
This is a good question for Aidan and Ray. My guess
is that neither pair_style reax or reax/c support this option?
They can comment on how difficult it would be to add it.
Steve
Science35/Patriot/Pershing,
Currently fix qeq/reax is hard-coded to apply to all atoms in the
simulation. We could probably modify the code to apply it to a subset
defined by the group-id for the fix, but this would require some work, and
it does not seem to me to be an important case.
Aidan