Dear LAMMPS users,
I have a quick question. I saw there is a restriction that “When using a long-range pairwise TIP4P potential, you must use kspace style pppm/tip4p and vice versa”. I am wondering why it is must. Why not Ewald does work?
Most appreciated.
Best
Yajie
2009/6/30 Yajie Lei <yajielei@…1044…>
Dear LAMMPS users,
I have a quick question. I saw there is a restriction that “When using a long-range pairwise TIP4P potential, you must use kspace style pppm/tip4p and vice versa”. I am wondering why it is must. Why not Ewald does work?
Most appreciated.
The pppm/tip4p shifts the position of the negative charge associated with the oxygen atom to the proper location before computing the electric field and long-range forces. The regular Ewald style does not do this, and therefore does not correctly calculate these quantities.
–AEI