On 29/03/2012 5:38 PM, bipin singh wrote:
Hello,
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.
... because that was either the value you input, or the default value.
Neither matters, because you said not to use pressure coupling.
(2) This is a silly question: What will happen if we use following
option in mdp of NVT simulation:
pcoupl=no
compressibility= 4.5e-5
does it will affect the NVT criteria ? or It will ignore the
compressibility input?
It will ignore it.
Mark
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