[gmx-users] the meaning of "pV term" in "gmx energy"

[Zhang Chi]

Dear all,

a simply question:
I carry out one step of NPT simulation. output pressure, volume and pV term using "gmx energy" command, which gives:

pressure: 162.691696  bar
volume: 109.464760 nm3
pV: 0.00000

this does not make sense. Shouldn't pV = pressure * volume ?

it seems that "gmx energy" use the target pressure (0 bar as I set in .mdp file) instead of measured pressure (162.691696 bar). why is this?

best,