[gmx-users] regarding xtc file
Mark.Abraham at anu.edu.au
Wed Aug 17 09:16:09 CEST 2011
On 17/08/2011 4:31 PM, Ravi Kumar Venkatraman wrote:
> Dear all,
> When I use mdrun_d to generate NPT or NVT ensemble I am
> not getting the .xtc file(compressed trajectory file).
> Further if I use .trr file to see the trajectory using VMD it shows
> I gave following command during mdrun,
> mdrun_d -s *.tpr -x *.xtc -o *.trr -cpo *.cpt -e *.edr -c *.gro -n *.ndx
mdrun_d -deffnm name is rather more efficient.
> Is there anything wrong in the above commands or atleast why I am not
> able to view the trajectory using .trr file.
You're probably not writing anything to these files. Consult the
contents of your .mdp file in the context of manual section 7.3.8
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