[gmx-users] pressure in NPT and NVT

Tsjerk Wassenaar tsjerkw at gmail.com
Sun May 15 21:59:51 CEST 2011

Hi Nilesh,

You don't state the size of your system and the length of your simulations,
which are highly relevant in relation to your observations. In any case, you
should consider that your simulation is but a single sample, drawn from a
distribution of possible paths, and it is probably quite reasonable to find
it off by a few bar if the simulation is short and/or the system size is

Hope it helps,


On May 13, 2011 3:07 PM, "Justin A. Lemkul" <jalemkul at vt.edu> wrote:

Nilesh Dhumal wrote: > > Hello, > > I am using NPT simulation for water -
spce model (opls-aa forc...
Probably the system is not yet equilibrated.

> > For NVT simulatin I get the value around average pressure 710.685 bar. >
> I am running the si...
Because the box is fixed.  It cannot respond to internal forces in your
system.  Pressure values during NVT don't mean much.


> I am using gromacs version 4.0.7. > > Thanks > > Nilesh > --

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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