Dear Dr. Ismail,
I really appreciate your valuable comments.
Could I have a one more question?
Do you know where I can find a triclinic version of a mesh-based electrostatic solver (similar to pppm) instead of ewald/n?
I don’t believe that LAMMPS currently includes such an option–I think it’s either in development or still on the “wishlist” right now.
So at the moment, you’d have to include your own. However, there are a number of papers out in the literature that discuss how to do this; I suggest doing a literature search, which should turn up quite a few papers. Note that this is a nontrivial feature to implement.
–AEI