[gmx-users] NPT file parameters
praneshmwaran at gmail.com
Sat Apr 1 19:39:09 CEST 2017
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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