Thank you for reply.
The calculation runs, I have grompp.gro and a traj.trr, but I indeed
don't have entry for the nstxtcout in my grompp and hence no traj.xtc.
Will go fix it ASAP.
V
On Aug 18, 8:23 pm, Christoph Junghans wrote:
> Is there a confout.gro in step_001?
> Do you specify the right
Is there a confout.gro in step_001?
Do you specify the right trajectory type in cg.inverse.gromacs.traj_type.
The default is xtc, but if you set nstxtcout in grompp.mdp to 0, the
xtc file is not created.
Cheers,
Christoph
2011/8/18 Valentina :
> Thank you very much for your quick replies,
>
>
>
Thank you very much for your quick replies,
Seems there is no wall clock set:
d47fvj@milano:~/VOTCA-play_around$ grep mdrun inverse.log
run_gromacs.sh: No walltime defined, so time limitation given to mdrun
Running critical command 'mdrun -s topol.tpr -c confout.gro -o
traj.trr -x traj.xtc'
