[gmx-users] Membrane simulation npt problem

[Marco Franzoi]

Thanks vitaly. Can it be that the nvt equilibration is too short for such a
huge system?
Il 16/gen/2016 03:42, "VITALY V. CHABAN" <vvchaban at gmail.com> ha scritto:

> The problem is outside your parameter file.
>
>
>
>
>
> On Fri, Jan 15, 2016 at 3:56 PM, Marco Franzoi <marco.franzoi89 at gmail.com>
> wrote:
>
> > Good evening to everyone.
> >
> > I've an issue regarding a membrane simulation.
> > I've downloaded an already equilibrated POPE/POPG membrane and, to test
> the
> > system, I run an em, a 0.1 ns nvt and 1 ns npt simulation and everything
> > was fine.
> >
> > Then, I've raised the cell lenght in the z direction and added a peptide,
> > solvate, ionized and minimized. The next ntv step was also fine but,
> when I
> > run the npt simulation, suddenly the cell broadens in xy directions and
> > shrinks in z direction.
> >
> > What can be wrong with it?
> >
> > My npt.mpd file is attached.
> >
> > Thanks for your help!
> >
> > Marco FRANZOI
> > PhD Student
> > University of Padua
> > Department of biology, V floor South
> > Tel: 3405086908
> > Mail: marco.franzoi89 at gmail.com
> >
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