[gmx-users] question

Dallas Warren dallas.warren at monash.edu
Thu Mar 15 01:22:01 CET 2018

Pressure can fluctuate a huge amount, hundreds of bar, and since you
are looking for an average of "1" it is unlikely to get that close to
the value.  As long as the pressure has stabilised around reference
pressure, and not continuing to increase/decrease, then it has
essentially reached equilibrium.

For example, which shows the pressure fluctuation for a with 300k
atoms: https://twitter.com/dr_dbw/status/968625462959210496  If have
more atoms, then the fluctuations will be less, less atoms then it
will be larger.
Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble a nail.

On 15 March 2018 at 08:11, s.ghasemlou <s.ghasemlou at ut.ac.ir> wrote:
> Hi all
> I performed a 100 ps run for npt step but the average pressure hadn't
> got the desired value. I continued the NPT for more 50 ps but the
> average pressure got higher.is it right to extend an equilibration run?
> or we can only extend md runs?
> thanks
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