[gmx-users] output control

[Mark Abraham]

Hi,

Please see the link I provided. Pierre's technique is exactly how to make a
discontinuous simulation. Whether that matters is a different question, but
the checkpoint file can be passed to grompp to make an exact continuation,
so do that.

Mark

On Mon, 12 Oct 2015 10:01 Pierre Ghesquiere <pierre.ghesquiere at univ-perp.fr>
wrote:

> Hi,
>
> I dont see any reason why you could not stop the trajectories : indeed
> you can always take the last structure (the .gro file) as an input for
> the next one. Then, you can use the output of the second simulation
> being the input of your third if I get what you mean.
>
> --
> P.
>
> Maryam Kowsar <maryam.kowsar at gmail.com> a écrit :
>
> > 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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