[gmx-users] *.xtc file is not getting created by mdrun program :(

[Justin A. Lemkul]

Bharath.K. Chakravarthi wrote:
> Thank you for your kind replay sir....
> sir in my .mdp file there is nstxtout instead of nstxtcout sir and it is 
> set to 500
> is this what u told...

No, this is not what I said.  These are different settings entirely.  nstxout is 
for the .trr file, nstxtcout is for the .xtc file.  As I said, please consult 
the manual for appropriate settings.

-Justin

> i have also attached the .mdp file in this mail sir
> 
> On Wed, Apr 14, 2010 at 5:18 AM, Justin A. Lemkul <jalemkul at vt.edu 
> <mailto:jalemkul at vt.edu>> wrote:
> 
> 
> 
>     Bharath.K. Chakravarthi wrote:
> 
>         hi there i tried to run MD and i wanted to use *.xtc file in vmd
>         to visualize the protein but unfortunately there is no such file
>         i given the command like this
>         mdrun -nice 0 -v -s input3.tpr -o md_traj.trr -x md_traj.xtc -c
>         md_final.gro -e md_ener.edr
>         as procedure this should create md_traj.xtc file rite.....
> 
> 
>     Provided that you have set nstxtcout > 0 in the .mdp file.  The
>     default is 0 (no .xtc file).  Consult the manual for appropriate
>     settings.
> 
>     -Justin
> 
> 
>         so please can u help me out of this mesh.......
> 
>         -- 
>         Bharath.K.Chakravarthi
>         Ph:9535629260
> 
> 
>     -- 
>     ========================================
> 
>     Justin A. Lemkul
>     Ph.D. Candidate
>     ICTAS Doctoral Scholar
>     MILES-IGERT Trainee
>     Department of Biochemistry
>     Virginia Tech
>     Blacksburg, VA
>     jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
>     http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
>     ========================================
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> 
> 
> 
> -- 
> Bharath.K.Chakravarthi
> Ph:9535629260

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

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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