[gmx-users] Regarding Gromacs output files.

Justin Lemkul jalemkul at vt.edu
Thu Oct 11 16:24:58 CEST 2012

On 10/11/12 10:17 AM, R.Vidya Rajendran (10PHD013) wrote:
> Hello Friends,
> I have two very specific queries regarding gromacs output files.
> 1) Since we can generate .xtc file during mdrun, Is is possible to
> stop generating .trr files, because it used to be very huge and less
> useful.

Set nstxout, nstvout, and nstfout to zero in the .mdp file.  This will suppress 
.trr output.

> 2) .xtc & .tpr files generated by gms4.5.5 version is not readable by
> gms4.0.4, Is their any possibility to make readable ?

The .xtc file can be read, the problem is the .tpr file.  You would have to 
recreate it under version 4.0.4, which requires small topology modifications.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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