[gmx-users] *.xtc file is not getting created by mdrun program :(
Justin A. Lemkul
jalemkul at vt.edu
Wed Apr 14 14:34:41 CEST 2010
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.
> 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
> 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 <http://vt.edu> | (540) 231-9080
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Justin A. Lemkul
ICTAS Doctoral Scholar
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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