[lammps-users] pair_style and kspace_style

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1

Hello,

I tried to use the hybrid pair_style as follows

pair_style hybrid lj/charmm/coul/charmm 9.0 12.0
lj/charmm/coul/long 10.0 12.0 12.0

For lj/charmm/coul/charmm, the Coulombic potential is shifted smoothly
to zero. The kspace_style, I think, can be "none". But, it conflicts
with lj/charmm/coul/long.

Thus, kspace_style must be "ewald" or "pppm" to be compatible with
lj/charmm/coul/long.

My question is
Will "kspace_style pppm" affect the pair style of "lj/charmm/coul/charmm"?

Thanks!

Yong

2

You can't use coul/charmm with kspace (Ewald or PPPM).
You have to use one of the pair styles that have a "long" in
the name. I don't know why you would want to do a hybrid
simulation with a coul/charmm and coul/long. Especially
since the long-range calculation will work fine on the entire
set of system charges. So I suggest you just use
a pair_style long with kspace pppm and that's it.

Steve