[gmx-users] Re: why traj.trr appears
Dr. Vitaly Chaban
vvchaban at gmail.com
Tue Sep 18 14:58:56 CEST 2012
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
>> 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.
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
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