[lammps-users] NPT algorithm for triclinic box

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1

Hi,

I was trying to apply NPT for a triclinic box to maintain zero pressure on the boundary of the box. But LAMMPS gave me an error that it cannot apply NPT for a triclinic box. Is it possible to maintain zero pressure on the sides of a triclinic box otherwise? I have to maintain periodic boundary condition on every side.

Thanks in advance

Tawhid

2

LAMMPS does not (yet) do true Parinello-Rahman
which would hold the off-diagonal pressure components
at a desired value. But that may not be what you
are asking. You can use fix npt (I think, I'm not looking
at the code at the moment) on the dimensions that are
not tilted, e.g. Pzz for a box that is tilted in xy.

Steve