[gmx-users] gmx grompp

[Amin Rouy]

Thank you Justin. Yes, you are right as i noticed when tested the
simulations with -t and without. However, i think it is not dangreous
physically and the final results remain the same. Am i right?

On Tue, Apr 16, 2019, 01:05 Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 4/15/19 8:36 AM, Amin Rouy wrote:
> > Hi,
> >
> > Providing -t flag in grompp (gmx grompp -t nvt.cpt) is optional according
> > to documentation. How does it influence on results?
>
> Checkpoint files are necessary for exact continuations.
>
> > I'm asking because I have finished my simulation and only gave -c
> nvt.gro,
> > not -t npt.cpt. Are my results correct?
>
> You're relying on limited precision for coordinates and velocities, and
> you will lose other state variables. Thus, the continuation is not exact.
>
> -Justin
>
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> Justin A. Lemkul, Ph.D.
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