[gmx-users] Pressure coupling doubt

bipin singh bipinelmat at gmail.com
Thu Mar 29 08:38:40 CEST 2012


I have two doubts regarding pressure coupling in Gromacs:

1) When I use pcoupl=no

the mdp.out shows the following

; Pressure coupling
pcoupl                   = no
Pcoupltype               = Isotropic
nstpcouple               = -1
; Time constant (ps), compressibility (1/bar) and reference P (bar)
tau-p                    = 1
compressibility          =
ref-p                    =

I have not used the pcoupl(=no) then why it is showing Pcoupltype=Isotropic.

(2) This is a silly question: What will happen if we use following
option in mdp of NVT simulation:

 compressibility= 4.5e-5

does it will affect the NVT criteria ? or It will ignore the
compressibility input?
Bipin Singh

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