[gmx-users] gmx grompp
jalemkul at vt.edu
Tue Apr 16 01:04:44 CEST 2019
On 4/15/19 8:36 AM, Amin Rouy wrote:
> 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 A. Lemkul, Ph.D.
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