[gmx-users] Regarding Gromacs output files.

[R.Vidya Rajendran (10PHD013)]

Hello Justin,

With regards to my second query ...to suppress the size of .trr I can
set nstxout, nstvout, and nstfout to zero in the .mdp file, But I am
afraid It will affect the .xtc file too.

regards
Vidya

On Thu, Oct 11, 2012 at 5:24 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> 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
>
> --
> ========================================
>
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
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