[gmx-users] .XTC file could not be found after simulation completion

Justin Lemkul jalemkul at vt.edu
Thu Sep 14 01:38:17 CEST 2017

On 9/13/17 5:02 AM, Nikhil Maroli wrote:
> Hi,
> You need to add compressed-x-grps in mdp. You can convert trr to xtc if you
> need.

compressed-x-grps has no effect without nstxout-compressed, which is the 
actual keyword to signal that mdrun should write an .xtc file.



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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