[gmx-users] *.xtc file is not getting created by mdrun program :(
bharath.chakravarthi at gmail.com
Wed Apr 14 14:31:36 CEST 2010
Thank you for your kind replay sir....
sir in my .mdp file there is nstxtout instead of nstxtcout sir and it is set
is this what u told...
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> 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.
> so please can u help me out of this mesh.......
> 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
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