nigh_modify and heat conductivity

Dear lammps users,
Hi,
I have a some question about nigh_ modify exclude option which make a warning about kspase_style and energy part.
If the exlcuded group has charge, does this mean the dynamics will be wrong? How about the situation where it does not have any charge?
and when we add and substract energy in thermal conductivity calculation, does this problem affect the simulation ?!
Many thanks in advance

Dear lammps users,
Hi,
I have a some question about nigh_ modify exclude option which make a
warning about kspase_style and energy part.
If the exlcuded group has charge, does this mean the dynamics will be
wrong?

it depends. while you are removing pairs of atoms from the computation
of pairwise non-bonded forces and energies, you cannot remove those
pairs from the corresponding kspace calculation, as that is not a
pairwise computation. under certain circumstances those contributions
will cancel, otherwise not.

How about the situation where it does not have any charge?

it depends. you don't have to deal with the aforementioned
kspace-related issue, but when excluding pairs, you better make sure
that is consistent with your model.

and when we add and substract energy in thermal conductivity calculation,
does this problem affect the simulation ?!

of course. changing the *kinetic* energy always affects a simulation,
but that is the purpose in this case, isn't it?

axel.