[gmx-users] output control

[Mark Abraham]

Hi,

That's one reason why we write checkpoints that permit exact restarts. See
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

Mark

On Mon, Oct 12, 2015 at 8:55 AM Maryam Kowsar <maryam.kowsar at gmail.com>
wrote:

> Thanks Pierre.
> What if I dont want to stop the simulation and use its output as the input
> for the next simulation?
>
> On Mon, Oct 12, 2015 at 10:15 AM, Pierre Ghesquiere <
> pierre.ghesquiere at univ-perp.fr> wrote:
>
> > Hi,
> >
> > I think you could do two successive trajectories. One during the 1.8 ns
> > and another of 200ps. Then you use different writing frequencies for the
> > two simulations.
> >
> > --
> > P.
> >
> > Maryam Kowsar <maryam.kowsar at gmail.com> a écrit :
> >
> > Dear users,
> >>
> >> I have a simulation which lasts in 2ns and has around 4G trajectory if
> >> Iset
> >> nstxout = 1000. I need the output file of coordinates and velocities
> >> written every step which means a 4000G output file! Is there a way that
> I
> >> can manage the tarjectory so that only in the last 200ps of simulation
> it
> >> is written every step? If not, can I set nstxout = 1000 and get data for
> >> every step after the simulation?
> >>
> >> Thank you.
> >> --
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