[gmx-users] cell exploding

[Yuguang Mu]

I have checked  energy as a function of time,
they seems OK.
The density decreases greatly as the box explods

The pressure has strange behavior, after initio drops, it stay on a
platform, around 1000 bar, and fluctuats there.

I think this is the reason why box explods, the pressure is
always maintaining  on a high level.

But how come ?

My system is neutral RNA (-22) with 22 Na+ counterions.


> On Mon, 2003-03-10 at 11:50, Yuguang Mu wrote:
> > I even try tau_p = 10 ps
> > It still explods
> check density and energy as a function of time (even energy components).
> Do you have net charge on the system?
>
> More details please!
> >
> >
> > > On Mon, 2003-03-10 at 10:32, Yuguang Mu wrote:
> > > > Hi Gmx-users,
> > > > My simulation system is RNA + water + Na+
> > > > If I did it without pressure coupling, the simulation is quite OK.
> > > > But when I switch on the pressure coupling,
> > > > the box begins exploding then crash after around 100 ps.
> > > >
> > > > Do you know some reasons ?
> > > maybe too tight p coupling. Set tau_p to 1 ps.
> > >
> >
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> --
> Groeten, David.
> ________________________________________________________________________
> Dr. David van der Spoel, 	Dept. of Cell & Mol. Biology
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