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

[Justin Lemkul]

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

-- 
==================================================

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
http://www.biochem.vt.edu/people/faculty/JustinLemkul.html

==================================================