Ok, so... can I somehow add the information about number of frames/time
into the NetCDF fle?
Best regards
Karolina
pt., 17 maj 2019 o 16:25 Daniel Roe <daniel.r.roe.gmail.com> napisał(a):
> Hi,
>
> On Wed, May 15, 2019 at 2:13 PM Karolina Mitusińska (Markowska)
> <markowska.kar.gmail.com> wrote:
> > Now when I use Amber18/AmberTools18 to preprocess files (for example to
> > skip some frames) I'm getting errors that my trajectory file does not
> > contain informations about the time/timestep.
>
> So cpptraj didn't really handle time info in NetCDF files well in past
> versions - in some cases I think the time information was silently
> removed :-(. More recent versions of cpptraj (including I believe AT
> 18) behave properly, i.e. they keep all information in the input
> trajectory unless directed otherwise. The more recent versions of
> cpptraj will also let you know if the time information is missing. You
> can also quickly check if your NetCDF trajectory contains time info by
> doing 'ncdump -h <file>' and checking for the existence of the
> 'time(frame)' variable.
>
> Hope this clears things up (and apologies to all for old cpptraj's bad
> behavior),
>
> -Dan
>
> >
> > Did something change? And most important: how to make cpptraj to include
> > such information into the trajectory file?
> >
> > Looking forward to help from you.
> > Best regards
> > Karolina Mitusińska
> > PhD student
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Received on Sat May 18 2019 - 13:00:02 PDT
