Hi,
Yes, the 'time' information is not recorded in NetCDF trajectories written
by cpptraj (note it wasn't in ptraj either). Since it's not really used in
most analyses, it was low on the priority list to "fix", but you're right
that this information should be preserved when present. I will have to work
on a bugfix for this. Thanks for bringing it (back) to my attention.
-Dan
On Thu, Jul 3, 2014 at 9:52 AM, Domenico Marson <
domenico.marson.phd.units.it> wrote:
> Having to deal with longer and longer simulations made of many
> subsequent trajectory files, I started to combine the different files
> of the same trajectory into a single big file.
> To do so I'm using cpptraj (trajin*n >> trajout), but I noticed that
> the "time" information of each frame (netCDF coordinate files) that
> was present before the procedure is lost in the final big file. The
> strange thing is that the information is not stripped or deleted,
> simply every frame has the time attribute set to a number in the order
> of 9.96920996839e+33 :)
> Is possible to combine a muti-file simulation in a single file without
> losing the "time" information?
> Thank you in advance,
> Domenico.
>
>
> --
>
> --
> Domenico Marson
> Ph.D. student
> Molecular Simulation Engineering (MOSE) Laboratory
>
> Department of Engineering and Architecture - DEA
>
> University of Trieste
>
> Via Valerio, 10
>
> 34127 - Trieste (Italy)
>
> Phone: +39 040 5583757
>
> Skype: domenicomars
>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Thu Jul 03 2014 - 10:00:03 PDT
