kspace pppm/tip4p with a triclinic unit

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#1

Hello lammps users

I like to use ‘kspace pppm/tip4p’ with a triclinic unit cell, but unfortunately I can’t, lammps gives this error: "KSpace style does not yet support triclinic geometries "
Does anybody know, how can I use this feature or is there any development version of lammps that support this feature?

With best regards
Soroush Rasti

#2

Hello lammps users

I like to use 'kspace pppm/tip4p' with a triclinic unit cell, but
unfortunately I can't, lammps gives this error: "KSpace style does not yet
support triclinic geometries "
Does anybody know, how can I use this feature or is there any development
version of lammps that support this feature?

if you need to deform your cell, then you are out of luck.
otherwise, just convert your cell into an ortho-rhombic cell.

axel.

#3

The standard PPPM style supports triclinic cells. It is the pppm/tip4p

variant that does not. No one has merged the necessary

code changes into the variant. Maybe Stan can comment

on how much work that would be.

Steve

#4

Not much work at all.

Stan