[gmx-users] gmx grompp
aminrou1986 at gmail.com
Tue Apr 16 04:08:18 CEST 2019
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
> > 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 A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
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> Virginia Tech Department of Biochemistry
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