[gmx-users] High pressure
shreyaskaptan at gmail.com
Wed Jun 13 23:30:23 CEST 2018
That is indeed strange. Could it be because of the compressibility = 0 in
the first coordinate direction? if your simulations start with a badly
adjusted (minimized) structure in the TPR then it might get stuck there
because the 0 compressibility might not allow any change in the box
dimensions along that coordinate.
On Wed, Jun 13, 2018 at 7:47 PM Alex <alexanderwien2k at gmail.com> wrote:
> Dear all,
> I have mixture of two types of short polymer in aqcuse solution on top of a
> slab surface. After NVT equilibration, I run NPT with ref-p = 1
> semiisotropically, below is part of my npt.mdp file.
> I wonder why the pressure in the system is stable around *30000* after 3ns
> in spite of of ref-p = 1?
> pcoupl = berendsen
> Pcoupltype = semiisotropic
> tau-p = 2.0
> compressibility = 0.0 4.46e-5
> ref-p = 1.0 1.0
> refcoord-scaling = com
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Shreyas Sanjay Kaptan
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