[lammps-users] 2d NPT

Dear Steve,

I am wondering if my explanation in the previous email is clear to you.
Basically I have a two dimensional system with charged particles. I would
like to use pppm to calculate the electrostatic interactions in a NPT
ensemble. Could you please tell me if the updated LAMMPS can correctly
calculate the pressure? Do you think I have to set the value of dimension to
be 3? If not, please give me your suggestion. Thank you very much!


Currently, PPPM requires 3d even if it is non-periodic (slab option).
Thus the pressure calc will be 3d, which I'm not sure is correct for
your system, since the z direction component of volume is artificial.

I think all this would do is scale the pressure by a factor, that you
could correct for (e.g. barostat to a different value).

A better solution would be to allow PPPM to run on a 2d system
via the slab option. But I'd need to check if PPPM does the "right
thing" in that scenario.