[gmx-users] NPT compress Box using negative Pressure
Christian Bope Domilongo
christianbope at aims.ac.za
Wed Nov 25 05:49:47 CET 2015
Need help on how to set negative pressure in order to compress the Box.
I have used negative pressure (-0.2) but the box is still expending.
; Pressure coupling
Pcoupl = parrinello-rahman
Pcoupltype = semiisotropic
nstpcouple = -1
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau-p = 1.0 1.0
compressibility = 0 4.5e-5
ref-p = 1.0 -0.2
More information about the gromacs.org_gmx-users