[gmx-users] NPT file parameters

Vytautas Rakeviius vytautas1987 at yahoo.com
Mon Apr 3 10:53:26 CEST 2017

I think you should set it for what you consider as solvent.

    On Saturday, April 1, 2017 8:39 PM, Pranesh M <praneshmwaran at gmail.com> wrote:

 Dear All,

I am trying to generate simulation for ionic liquid and aromatic compound.
No water molecule is involved in my system.
In the NPT.mdp file parameters, should I change the compressibility value
of my aromatic compound or ionic liquid?
; Pressure coupling      =
Pcoupl                  = Parrinello-Rahman ; Extended-ensemble pressure
coupling, box vectors are subject to an equation of motion
Pcoupltype              = isotropic  ; same in xyz direction
; Time constant (ps), compressibility (1/bar) and reference P (bar) =
tau_p                    = 1.0              ; time constant for coupling
compressibility          = 4.5e-5      ; For water at 1 atm and 300 K the
compressibility is 4.5e-5 [bar-1]
ref_p                    = 1.0              ; reference pressure for

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