[lammps-users] How to set parameters for PPPM command

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1

Dear LAMMPS users,

I’m dealing with Coulombic interactions with PPPM method, but my simulation box will increase by 1.5 to 2 times during the simulation.
Do you guys have such experience and tell me how to set parameters for the PPPM command? so that I can keep the same precision throughout the entire simulation.
e.g. the parameters mesh, order, especially the parameter gewald.
Should I choose automatic meshing instead of setting them manually?

Thanks
Ming*.*

2

I can't recall if this was answered. The safest thing
to do is run your simulation in segments, so that when
the box size has changed dramatically (say 10%) you
start a next run. If you do this, LAMMPS will reset
the PPPM grid size based on the current volume, to
achieve the requested accuracy (in the pppm command).

It will not do this during a run.

Steve