[lammps-users] pair style reax and kspace style

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1

I’m using pair style reax for CHO system (with water in it).

I’ve set initial charge for O and H atoms of water. Should I define kspace style (such as pppm) for Coulomb force calculation?

Or “pair style reax” is just fine and it can adjust the charge on every atoms and calculate Coulomb force automatically?

Regards,
Xiong Wei

2

I'm using pair style reax for CHO system (with water in it).
I've set initial charge for O and H atoms of water. Should I define kspace
style (such as pppm) for Coulomb force calculation?
Or "pair style reax" is just fine and it can adjust the charge on every
atoms and calculate Coulomb force automatically?

i don't think that reax supports long-range electrostatics at the moment.

cheers,
    axel.

3

The latter - you shouldn't use PPPM with ReaxFF.

Steve