[gmx-users] gmx grompp

Justin Lemkul jalemkul at vt.edu
Tue Apr 16 01:04:44 CEST 2019

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 A. Lemkul, Ph.D.
Assistant Professor
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