[gmx-users] Pressure coupling doubt
Mark.Abraham at anu.edu.au
Thu Mar 29 09:45:29 CEST 2012
On 29/03/2012 5:38 PM, bipin singh wrote:
> 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:
> compressibility= 4.5e-5
> does it will affect the NVT criteria ? or It will ignore the
> compressibility input?
It will ignore it.
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