[gmx-users] Re: why traj.trr appears

[Dr. Vitaly Chaban]

On Tue, Sep 18, 2012 at 2:43 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
>
>
> On 9/18/12 8:29 AM, Dr. Vitaly Chaban wrote:
>>
>> Dear All -
>>
>> I an using the current version of gromacs. Although I have
>>
>> nstxout                  = 0
>> nstvout                  = 0
>> nstfout                  = 0
>>
>> in the MDP file, the traj.trr file appears during the MD run (and is
>> quite large). In older versions, there was no traj.trr with such an
>> input.
>>
>> Did I miss something, please?
>>
>
> The above combination should turn off production of a .trr file.  Something
> doesn't add up.  Verify your settings in the .log and/or .tpr file - perhaps
> you've mixed up .mdp files.
>
> -Justin



Thanks. You calmed me down. I was thinking that some new keywords had
been added controlling TRAJ.TRR.

I will investigate the contents of my TRR file...






> --
> ========================================
>
> 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
>
> ========================================