[lammps-users] fix npt

Hi, Steve,

Can I ask you to confirm something? I saw in the manual that the pressure calculated by lammps in default includes all kinds of interaction components. I’m just wondering if the pressure kept constant in ‘fix npt command’ also includes all kinds of interaction components in default. If I use ‘thermo_modify press compute_ID’ to override the default, will ‘fix npt’ be changed correspondingly to keep constant a different pressure which is calculated by the new compute?

Thank you

If you define a new compute pressure (e.g. with only some terms
included in the pressure), then you can do 2 things:

Assign it to thermo output via thermo_modify press - that is what will
then be printed with the "press" keyword.

Assign it to fix npt via fix_modify press - then fix NPT will use