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!
Dongsheng
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.
Steve