[gmx-users] Fwd: Concatenating two trajectories

[Venkat Reddy]

Hi Tsjerk,
Sorry for the confusion. I thought its time step.... which is actually
output writing frequency. Thank you sir for the correction.


On Mon, Apr 21, 2014 at 2:39 PM, Tsjerk Wassenaar <tsjerkw at gmail.com> wrote:

> Hi Venkat,
>
> That time step is the time step in the output trajectory. Yours said 2.000
> ps, not fs.
>
> Cheers,
>
> Tsjerk
> On Apr 21, 2014 9:35 AM, "Venkat Reddy" <venkat4bt at gmail.com> wrote:
>
> > So, that is the problem. Your second trajectory also has the same start
> > time. Some how you didn't extend your second run from where your 1st run
> > has finished.
> >
> > Out of curiosity, why is your time step 50ps? Its too big for a
> simulation.
> > Generally it should be 2fs.
> >
> >
> > On Mon, Apr 21, 2014 at 12:30 PM, Sunita <sunita.bio at gmail.com> wrote:
> >
> > > Hello Venkat,
> > >
> > > Ya, I am sure that I use 1st.cpt to run next 40 ns job
> > >  Find below the output of trjcat
> > >
> > > Summary of files and start times used:
> > >
> > >           File                Start time       Time step
> > > ---------------------------------------------------------
> > >     complex_prod1_old.xtc        0.000 ps       50.000 ps
> > >         complex_prod1.xtc        0.000 ps       50.000 ps WARNING: same
> > > Start time as previous
> > >
> > > Thanks
> > >
> > > --
> > > View this message in context:
> > >
> >
> http://gromacs.5086.x6.nabble.com/Fwd-Concatenating-two-trajectories-tp5015956p5015962.html
> > > Sent from the GROMACS Users Forum mailing list archive at Nabble.com.
> > > --
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> >
> > --
> > With Best Wishes
> > Venkat Reddy Chirasani
> > PhD student
> > Laboratory of Computational Biophysics
> > Department of Biotechnology
> > IIT Madras
> > Chennai
> > INDIA-600036
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-- 
With Best Wishes
Venkat Reddy Chirasani
PhD student
Laboratory of Computational Biophysics
Department of Biotechnology
IIT Madras
Chennai
INDIA-600036