Hello Everyone,

I have simulation box 40 * 40* 120 A3 in which graphene is filled with epoxy (near 20000 atoms). I have seen literature most of them use 1E-6 for PPPM. I check the energy of my system using COMPASSII at different energy accuracy 1 to 1E-5 kcal/mol shown in table. Is 1E-2 would be sufficient as there is very less difference after that as shown table below.

While in LAMMPS, we use the cut off for electrostatic energy say 12 A, beyond this cut off long range coulombic are applied using PPPM 1e-6. But in Material studio, there is no option of cutoff it takes energy accuracy.  Does PPPM in Material studio consider some cutoff criteria? How it works?