[gmx-users] .cpt file

Justin Lemkul jalemkul at vt.edu
Mon Nov 27 00:21:39 CET 2017

On 11/26/17 6:20 PM, rose rahmani wrote:
> Hi;
> Why .cpt files are not as much important as other files (since grompp works
> without it)?

Can you please provide some context for this question?

I'd call a checkpoint file essential, as it is the only true way to get 
an exact continuation of a stopped run, and also eliminates the need to 
invoke grompp at all in the vast majority of all continuations.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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